Citations
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The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.
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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.
401 Citations (245 used)
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USED (high confidence) C. Winkeljohn, S. M. Shahriar, E. Seker, and J. Mason, “Simulated surface diffusion in nanoporous gold and its dependence on surface curvature,” Computational Materials Science. 2023. link Times cited: 0 USED (high confidence) B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 USED (high confidence) T. Brink, L. Langenohl, H. Bishara, and G. Dehm, “Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries,” Physical Review B. 2022. link Times cited: 6 Abstract: Grain boundaries often exhibit ordered atomic structures. In… read moreAbstract: Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary structures can occur. Meanwhile, theories to treat them thermodynamically as grain boundary phases have been developed. Whereas atomic structures were identified at particular grain boundaries for particular materials, it remains an open question if these structures and their thermodynamic excess properties are material specific or generalizable to, e.g., all fcc metals. In order to elucidate that question, we use atomistic simulations with classical interatomic potentials to investigate a range of high-angle [111] symmetric tilt grain boundaries in Ni, Cu, Pd, Ag, Au, Al, and Pb. We could indeed find two families of grain boundary phases in all of the investigated grain boundaries, which cover most of the standard fcc materials. Where possible, we compared the atomic structures to atomic-resolution electron microscopy images and found that the structures match. This poses the question if the grain boundary phases are simply the result of sphere-packing geometry or if material-specific bonding physics play a role. We tested this using simple model pair potentials and found that medium-ranged interactions are required to reproduce the atomic structures, while the more realistic material models mostly affect the grain boundary (free) energy. In addition to the structural investigation, we also report the thermodynamic excess properties of the grain boundaries, explore how they influence the thermodynamic stability of the grain boundary phases, and detail the commonalities and differences between the materials. read less USED (high confidence) Y. Xiao, J. Shang, L. Kou, and C. X. Li, “Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model,” Applied Mathematics and Mechanics. 2022. link Times cited: 3 USED (high confidence) P. Nieves, J. Tranchida, S. Arapan, and D. Legut, “Spin-lattice model for cubic crystals,” Physical Review B. 2020. link Times cited: 11 Abstract: We present a methodology based on the N\'{e}el model to… read moreAbstract: We present a methodology based on the N\'{e}el model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the N\'{e}el model, we derive theoretical expressions for the parameterization of the exchange integrals and N\'{e}el dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows to build accurate spin-lattice models with the desire magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This new feature can allow to consider the effects of hydrostatic pressure on the saturation magnetization. We apply this method to develop a spin-lattice model for BCC Fe and FCC Ni, and we show that it accurately reproduces the experimental elastic tensor, magnetocrystalline anisotropy under pressure, anisotropic magnetostrictive coefficients, volume magnetostriction and saturation magnetization under pressure at zero-temperature. This work could constitute a step towards large-scale modeling of magnetoelastic phenomena. read less USED (high confidence) P. Nieves, S. Arapan, S. H. Zhang, A. P. Kadzielawa, R. F. Zhang, and D. Legut, “MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach,” Comput. Phys. Commun. 2020. link Times cited: 11 USED (high confidence) J.-H. Kim, S.-H. Cha, S.-H. Kang, Y. Park, and S. Cho, “Atomistic simulation of agglomeration of metal nanoparticles considering the induced charge density of surface atoms,” International Journal of Mechanics and Materials in Design. 2020. link Times cited: 3 USED (high confidence) J.-H. Kim, S.-H. Cha, S.-H. Kang, Y. Park, and S. Cho, “Atomistic simulation of agglomeration of metal nanoparticles considering the induced charge density of surface atoms,” International Journal of Mechanics and Materials in Design. 2020. link Times cited: 0 USED (high confidence) J. Zhang, J. Cui, Z. Yang, and S. Shen, “Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy,” Computational Mechanics. 2020. link Times cited: 1 USED (high confidence) M. Wang, S. Jiang, and Y. Zhang, “Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation,” Materials. 2018. link Times cited: 27 Abstract: Martensitic transformation, reverse martensitic transformati… read moreAbstract: Martensitic transformation, reverse martensitic transformation, twinning, and detwinning of equiatomic nickel–titanium shape-memory alloy (NiTi SMA) under the action of a shock wave are studied using a molecular-dynamics simulation. In the loading process of a shock wave, B2 austenite is transformed into B19′ martensite, whereas in the unloading process of the shock wave, B19′ martensite is transformed into B2 austenite. With repeated loading and unloading of the shock wave, martensitic transformation occurs along with twinning, but reverse martensitic transformation appears along with detwinning. The mechanisms for the twinning and detwinning of NiTi SMA subjected to a shock wave are revealed in order to lay the theoretical foundation to investigate the shape-memory effect and superelasticity. read less USED (high confidence) J. Zhang, J. Cui, Z. Yang, and Y. Yu, “Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration,” Computational Mechanics. 2018. link Times cited: 0 USED (high confidence) J. Zhang, J. Cui, Z. Yang, and Y. Yu, “Heat capacity and thermal expansion of metal crystalline materials based on dynamic thermal vibration,” Computational Mechanics. 2018. link Times cited: 5 USED (high confidence) N. Walker, K.-M. Tam, B. R. Novak, and M. Jarrell, “Identifying structural changes with unsupervised machine learning methods,” Physical Review E. 2018. link Times cited: 8 Abstract: Unsupervised machine learning methods are used to identify s… read moreAbstract: Unsupervised machine learning methods are used to identify structural changes using the melting point transition in classical molecular dynamics simulations as an example application of the approach. Dimensionality reduction and clustering methods are applied to instantaneous radial distributions of atomic configurations from classical molecular dynamics simulations of metallic systems over a large temperature range. Principal component analysis is used to dramatically reduce the dimensionality of the feature space across the samples using an orthogonal linear transformation that preserves the statistical variance of the data under the condition that the new feature space is linearly independent. From there, k-means clustering is used to partition the samples into solid and liquid phases through a criterion motivated by the geometry of the reduced feature space of the samples, allowing for an estimation of the melting point transition. This pattern criterion is conceptually similar to how humans interpret the data but with far greater throughput, as the shapes of the radial distributions are different for each phase and easily distinguishable by humans. The transition temperature estimates derived from this machine learning approach produce comparable results to other methods on similarly small system sizes. These results show that machine learning approaches can be applied to structural changes in physical systems. read less USED (high confidence) A. I. Khan, R. Paul, and S. Subrina, “Characterization of thermal and mechanical properties of stanene nanoribbons: a molecular dynamics study,” RSC Advances. 2017. link Times cited: 23 Abstract: Stanene, a buckled honeycomb structure of monolayer tin, has… read moreAbstract: Stanene, a buckled honeycomb structure of monolayer tin, has several intriguing electrical and thermoelectrical applications that closely depend on its thermal, mechanical, and electrical properties. However, thermal and mechanical characterizations of stanene nanoribbons (STNRs) have not yet been comprehensively investigated. In this study, we have performed an equilibrium molecular dynamics simulation to characterize the thermal and mechanical properties of STNRs using the modified embedded-atom method potential. The room temperature thermal conductivities of pristine 10 nm × 3 nm zigzag and armchair stanene nanoribbon were estimated to be 0.95 ± 0.024 W m−1 K−1 and 0.89 ± 0.026 W m−1 K−1, respectively. We also studied the thermal conductivity as a function of temperature and width of the ribbon. The thermal conductivity was found to decrease with increasing temperature, whereas it tends to increase with increasing width for both configurations. In all cases, the zigzag STNR exhibited a higher thermal conductivity than its armchair counterpart did. Furthermore, our study includes an investigation of the thermal transport in defected STNRs. For a defect concentration of ∼1.5%, the thermal conductivity of defected stanene nanoribbon experiences a reduction of approximately 30–50%, whereas a ∼70–90% reduction was observed at a vacancy concentration of ∼5% for various types of defects. Finally, the stress–strain behavior of STNRs with varying width was analyzed using uniaxial loading. Zigzag STNRs were found to have higher fracture strength than their armchair counterparts. Moreover, with increasing width, both fracture strain and fracture stress of armchair STNRs were found to show small variations compared with their zigzag counterparts. This study provides insights for tuning the thermo-mechanical characteristics of stanene-based nanostructures for thermal management and possible applications as thermoelectrics. read less USED (high confidence) S. Ryu and W. Cai, “Stability of Eshelby dislocations in FCC crystalline nanowires,” International Journal of Plasticity. 2016. link Times cited: 6 USED (high confidence) X. W. Zhou, D. Ward, and M. E. Foster, “An analytical bond-order potential for the aluminum copper binary system,” Journal of Alloys and Compounds. 2016. link Times cited: 38 USED (high confidence) S. Groh, “Modified embedded-atom potential for B2-MgAg,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 5 Abstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been… read moreAbstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been developed in the framework of the second nearest-neighbors modified embedded-atom method (MEAM). The validity and the transferability of the Ag potential were obtained by calculating physical, mechanical, thermal, and dislocation related properties. Since the {1 1 1}-generalized stacking fault energy curves obtained from first-principle calculations was used to develop the Ag potential, the critical resolved shear stress to move screw dislocations in Ag single crystal is in good agreement with the experimental data. By combining the ability of the potential to predict the surface energies with its accuracy in describing dislocation properties, the potential is thought to be a predictive model for analyzing the fracture properties of Ag. In addition, the performance of the potential was tested under dynamics conditions by predicting the melting temperature, where a good agreement with experimental value was found. The Ag-MEAM potential was then coupled to an existing Mg-MEAM potential to describe the properties of the binary system MgAg. While the heat of formation, the elastic constants, and the (1 1 0) γ-surface of the MgAg compound in the B2 phase were used to parameterize the potential, heat of formation for MgAg alloys with different stoichiometry, thermal properties of the B2-MgAg compound, as well as dislocation related properties in B2-MgAg compound were tested to validate the transferability of the potential. The heat of formation of Mg5Ag2, MgAg, and MgAg3, the elastic constants and the thermal properties of B2-MgAg obtained with the proposed potential align with first-principles and experimental data. In addition, the core structure of both 〈0 0 1〉 and 〈1 1 1〉 dislocations in {1 1 0} are in agreement with theoretical predictions, and the magnitudes of the critical resolved shear stress obtained at 0 K for both slip systems partially validate the slip behavior of B2-MgAg. Furthermore, the interaction between silver solute element and dislocations from the basal plane is correctly captured by the potential. read less USED (high confidence) H.-L. Chen, S. Ju, S. Wang, C. Pan, and C. Huang, “Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study,” Journal of Physical Chemistry C. 2016. link Times cited: 9 Abstract: The melting behaviors of silver nanowires (AgNWs) were inves… read moreAbstract: The melting behaviors of silver nanowires (AgNWs) were investigated by molecular dynamics (MD) simulations using the 2nn-modified embedded-atom method potential (2nn-MEAM) during a temperature elevation process from 0 to 1500 K. Four AgNWs with diameters of 1.6, 2.4, 4.8, and 10 nm were considered, and these nanowire structures with 5-fold twinned boundaries were constructed according to the experimental observations. The melting point of bulk Ag predicted by the two-phase method is about 1280 K, which is very close to the experimental result of 1234 K, indicating the 2nn-MEAM potential can accurately reflect the thermal behavior of Ag material. For AgNWs, the melting points will significantly decrease from 1250 to 790 K as the AgNW diameters decrease from 10 to 1.6 nm. According to the variations of surface atom square displacement (SD) profiles at different temperatures, it is found that the premelting behaviors could be efficiently investigated for all 5-fold twinned AgNWs before their melting temperat... read less USED (high confidence) H.-L. Chen, C. Su, S. Ju, S.-H. Liu, and H. T. Chen, “Local structural evolution of Fe54C18Cr16Mo12 bulk metallic glass during tensile deformation and a temperature elevation process: a molecular dynamics study,” RSC Advances. 2015. link Times cited: 3 Abstract: The mechanical and thermal properties of Fe54C18Cr16Mo12 bul… read moreAbstract: The mechanical and thermal properties of Fe54C18Cr16Mo12 bulk metallic glasses (BMGs) were investigated by a molecular dynamics simulation with the 2NN modified embedded-atom method (MEAM) potential. The fitting process of the cross-element parameters of 2NN MEAM (Fe–C, Fe–Cr, Fe–Mo, C–Cr, C–Mo, and Cr–Mo) was carried out first by the force matching method (FMM) on the basis of the reference data from density functional theory (DFT) calculations. With these fitted parameters, the structure of Fe54C18Cr16Mo12 BMG was constructed by the simulated-annealing basin-hopping (SABH) method, and the angle distribution range of the X-ray diffraction profile of the predicted Fe54C18Cr16Mo12 BMG closely matches that of the experiment profile, indicating the fitted 2NN MEAM parameters can accurately reflect the interatomic interactions of Fe54C18Cr16Mo12 BMG. The Honeycutt–Andersen (HA) index analysis results show a significant percentage of icosahedral-like structures within Fe54C18Cr16Mo12 BMG, which suggests an amorphous state. According to the tensile test results, the estimated Young's modulus of Fe54Cr16Mo12C18 bulk metallic glass is about 139 GPa and the large plastic region of the stress–strain curve shows that the Fe54C18Cr16Mo12 BMG possesses good ductility. Local strain distribution was used to analyze the deformation mechanism, and the results show that a shear band develops homogeneously with the tensile fracture angle (θT) at about 50 degrees, in agreement with experimental results 45° < θT < 90°. For the temperature elevation results, the discontinuity of the enthalpy–temperature profile indicates the melting point of Fe54Cr16Mo12C18 BMG is about 1310 K. The diffusion coefficients near the melting point were derived by the Einstein equation from the mean-square-displacement (MSD) profiles between 800–1400 K. On the basis of diffusion coefficients at different temperatures, the diffusion barriers of Fe54Cr16Mo12C18 can be determined by the Arrhenius equation. The diffusion barriers of total for Fe, Cr, Mo, C are 31.88, 24.68, 35.26, 22.50 and 31.79 kJ mol−1, respectively. The diffusion barriers of Fe and Cr atoms are relatively lower, indicating Fe and Cr atoms more easily diffuse with the increasing temperature. read less USED (high confidence) Y. Kim et al., “Effect of a high angle grain boundary on deformation behavior of Al nanopillars,” Scripta Materialia. 2015. link Times cited: 34 USED (high confidence) A. Leonardi, S. Ryu, N. Pugno, and P. Scardi, “Eshelby twist and correlation effects in diffraction from nanocrystals,” Journal of Applied Physics. 2015. link Times cited: 8 Abstract: Molecular dynamics simulations were used to model the Eshelb… read moreAbstract: Molecular dynamics simulations were used to model the Eshelby dislocation inside Pd and Ir nanowires and to predict the powder diffraction pattern using the Debye scattering equation. We find that the ideal dislocation solution by Eshelby is in good agreement with the observed twist angle and deviatoric strain, even though it ignores both the splitting of the Eshelby dislocation into two partials and surface stress. Surface stress plays a significant role only for nanorods with small aspect ratio (∼1:1). We also find that Wilson's prediction on the diffraction peak broadening for the Eshelby dislocation is overestimated because it ignores the fact that the Eshelby twist relaxes the deviatoric strain. Moreover, the twist loosens the correlation along the nanorod, causing additional line profile broadening, which is read by diffraction as a decrease of coherent domain size when the total twist angle is bigger than 1.5°. Overall, our findings suggest a novel way to predict and analyze the dislocations as well as the resulting strain fields in the twisted nanocrystalline rods. read less USED (high confidence) M.-G. Jo, Y. Koo, and S. Kwon, “Determination of the deformation mechanism of Fe-Mn alloys,” Metals and Materials International. 2015. link Times cited: 14 USED (high confidence) S. Kiselev, “Method of molecular dynamics in mechanics of deformable solids,” Journal of Applied Mechanics and Technical Physics. 2014. link Times cited: 8 USED (high confidence) F. Ulomek and V. Mohles, “Molecular dynamics simulations of grain boundary mobility in Al, Cu and γ-Fe using a symmetrical driving force,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 13 Abstract: We present a new artificial driving force for the determinat… read moreAbstract: We present a new artificial driving force for the determination of grain boundary mobility by molecular dynamics. The new driving force is a symmetric version of the synthetic driving force formerly introduced by Janssens et al 2006 Nature Mater. 5 124–7. The new version depends on two orientation parameters instead of one. We analyze the advantages and disadvantages of these two driving force methods. Grain boundary mobilities are simulated for eight symmetric CSL tilt grain boundaries in Al, Cu and γ-Fe, and two MD potentials for each of these materials. Boundary conditions are kept as similar as possible to show the influence of the different materials and to compare to the influence of the different MD potential types on simulated GB mobilities. We find that the newly introduced artificial driving force is a slight improvement, but it cannot remove the shortcomings of the original approach. Also, it is found that the differences in calculated MD mobilities between different materials are of the same order as those between different MD potentials of any one element. Sources for such differences are identified and classified by severity. read less USED (high confidence) S. Kiselev, “Method of molecular dynamics in mechanics of deformable solids,” Journal of Applied Mechanics and Technical Physics. 2014. link Times cited: 1 USED (high confidence) C. D. Cruz, P. Chantrenne, R. Veiga, M. Perez, and X. Kleber, “Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study,” Journal of Applied Physics. 2013. link Times cited: 7 Abstract: Thermal contact conductance of metal-dielectric systems is a… read moreAbstract: Thermal contact conductance of metal-dielectric systems is a key parameter that has to be taken into account for the design and reliability of nanostructured microelectronic systems. This paper aims to predict this value for Si-Cu interfaces using molecular dynamics simulations. To achieve this goal, a modified embedded atom method interatomic potential for Si-Cu system has been set based upon previous MEAM potentials for pure Cu and pure Si. The Si-Cu cross potential is determined by fitting key properties of the alloy to results obtained by ab initio calculations. It has been further evaluated by comparing the structure and energies of Cu dimmers in bulk Si and CumSin clusters to ab initio calculations. The comparison between MD and ab initio calculation also concerns the energy barrier of Cu migration along the (110) channel in bulk Si. Using this interatomic potential, non equilibrium molecular dynamics has been performed to calculate the thermal contact conductance of a Si-Cu interface at different t... read less USED (high confidence) F. Gao, J. Qu, and M. Yao, “Interfacial thermal resistance between metallic carbon nanotube and Cu substrate,” Journal of Applied Physics. 2011. link Times cited: 29 Abstract: A comprehensive model was developed to calculate the interfa… read moreAbstract: A comprehensive model was developed to calculate the interfacial thermal resistance between a metallic carbon nanotube (CNT) and a Cu substrate. The new model accounts for both phonon-mediated and electron-mediated thermal transfer at the interface, as well as the effect of electron-phonon coupling within CNT and Cu. The phonon-mediated thermal transfer was simulated using the non-equilibrium molecular dynamics, while the electron-mediated thermal transfer was computed by the non-equilibrium Green’s function method in conjunction with the density function theory. The effect of electron-phonon coupling within Cu and CNT was investigated by using the kinetic theory. Our results show that (1) electron-phonon coupling within Cu and CNT contributes significantly to the overall thermal transfer across the CNT/Cu interface, and (2) contributions to the overall thermal conductance at the CNT/Cu interface from the electron-mediated thermal transfer are comparable to that from the phonon-mediated thermal transfer. read less USED (high confidence) F. Liu et al., “Dynamics diffusion behaviors of Pd small clusters on a Pd(1 1 1) surface,” Modelling and Simulation in Materials Science and Engineering. 2010. link Times cited: 10 Abstract: Using molecular dynamics, nudged elastic band and modified a… read moreAbstract: Using molecular dynamics, nudged elastic band and modified analytic embedded atom methods, the self-diffusion dynamics properties of palladium atomic clusters up to seven atoms on the Pd (1 1 1) surface have been studied at temperatures ranging from 300 to 1000 K. The simulation time varies from 20 to 75 ns according to the cluster sizes and the temperature ranges. The heptamer and trimer are more stable than the other neighboring clusters. The diffusion coefficients of the clusters are derived from the mean square displacement of the cluster's mass-center, and the diffusion prefactors D0 and activation energies Ea are derived from the Arrhenius relation. The activation energy of the clusters increases with the increasing atom number in the clusters, especially for Pd6 to Pd7. The analysis of trajectories shows the noncompact clusters diffuse by the local diffusion mechanism but the compact clusters diffuse mainly by the whole gliding mechanism, and some static energy barriers of the diffusion modes are calculated. From Pd2 to Pd6, the prefactors are in the range of the standard value 10−3 cm2 s−1, and the prefactor of Pd7 cluster is 2 orders of magnitude greater than that of the single Pd adatom because of a large number of nonequivalent diffusion processes. The heptamer can be the nucleus in the room temperature range according to nucleation theory. read less USED (high confidence) S. Ryu, C. Weinberger, M. Baskes, and W. Cai, “Improved modified embedded-atom method potentials for gold and silicon,” Modelling and Simulation in Materials Science and Engineering. 2009. link Times cited: 47 Abstract: The modified embedded-atom method interatomic potentials for… read moreAbstract: The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results provide the basis for constructing a cross-potential that will be fitted to the binary gold–silicon phase diagram. read less USED (high confidence) S. Kavousi, “Combined Molecular Dynamics and Phase Field Simulation of Crystal Melt Interfacial Properties and Microstructure Evolution during Rapid Solidification of TI-NI Alloys.” 2019. link Times cited: 0 USED (low confidence) S. M. Handrigan and S. Nakhla, “Generation of viable nanocrystalline structures using the melt-cool method: the influence of force field selection,” Philosophical Magazine. 2023. link Times cited: 0 USED (low confidence) M. E. Ayoubi, A. Khmich, A. Samiri, and A. Hasnaoui, “Investigating medium range order in Mg-Al binary metallic glasses: Molecular dynamics approach,” Journal of Non-Crystalline Solids. 2023. link Times cited: 0 USED (low confidence) T. Yang, X. Han, W. Li, X. Chen, and P. Liu, “Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) M. Muralles, J. T. Oh, and Z. Chen, “Modified embedded atom method interatomic potentials for the Fe-Al, Fe-Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) G. Lv, W. Qian, H. Zhang, Y. Su, and P. Qian, “Role of –O functional groups at the Ti3C2O2(MXene)/Al interface in enhancing the mechanical properties of aluminum matrix composites: A first-principles study,” Applied Surface Science. 2023. link Times cited: 0 USED (low confidence) X. G. Song, Y. Luo, S. P. Hu, Y. X. Wang, Y. Z. Liu, and J. Cao, “Enhancing interfacial strength of T-joint for vacuum-brazed thin-walled structures comprising TiAl and GH3536 alloys via in-situ synthesis of Al2TiO5 ceramic coatings,” Journal of Materials Research and Technology. 2023. link Times cited: 0 USED (low confidence) A. Arora, H. Singh, I. Adlakha, and D. Mahajan, “On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: New insights are provided into the role of vacancy-hydrogen … read moreAbstract: New insights are provided into the role of vacancy-hydrogen (VaH) complexes, compared to the hydrogen atoms alone, on hydrogen embrittlement of nickel. The effect of the concentration of hydrogen atoms and VaH complexes is investigated in different crystal orientations on dislocation emission and propagation in single crystal of nickel using atomistic simulations. At first, embrittlement is studied on the basis of unstable and stable stacking fault energies as well as fracture energy to quantify the embrittlement ratio (unstable stacking fault energy/fracture energy). It is found that VaH complexes lead to high embrittlement compared to H atoms alone. Next, dislocation emission and propagation at pre-cracked single crystal crack-tip are investigated under Mode-I loading. Depending upon the elastic interaction energy and misfit volume, high local concentrations at the crack front lead to the formation of nickel-hydride and nickel-hydride with vacancies phases. These phases are shown to cause softening due to earlier and increased dislocation emission from the interface region. On the other hand, dislocation propagation under the random distribution of hydrogen atoms and VaH complexes at the crack front or along the slip plane shows that VaH complexes lead to hardening that corroborates well with the increased shear stresses observed along the slip plane. Further, VaH complexes lead to the disintegration of partial dislocation and a decrease in dislocation travel distance with respect to time. The softening during emission and hardening during propagation and disintegration of partial dislocation loops due to VaH complexes fit the experimental observations of various dislocation structures on fractured surfaces in the presence of hydrogen, as reported in literature. read less USED (low confidence) Y. F. Woguem, P. Godard, J. Durinck, and S. Brochard, “Elastic energy and interactions between twin boundaries in nanotwinned gold,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) J. Che et al., “Molecular dynamics study on martensitic transformation behavior of SLM-NiTi alloy induced by temperature and stress,” Physica Scripta. 2023. link Times cited: 1 Abstract: Selective laser melting (SLM) technology is currently one of… read moreAbstract: Selective laser melting (SLM) technology is currently one of the most promising additive manufacturing technologies for complex metal components. NiTi alloy has been highly regarded in advanced applications due to its excellent shape memory and good biocompatibility. However, as a new material, SLM-NiTi alloy is far from being applied in actual advanced fields. In the actual processing, such as grinding, turning, polishing, electrical discharge machining, all involve changes in temperature and stress, Therefore, it is very important to study the martensitic phase transition caused by temperature and stress changes in the precision machining process of SLM-NiTi alloy. However, it is difficult to observe the martensitic phase transition changes directly in the actual processing, so the method of molecular dynamics is adopted in this paper. Moreover, in the process of preparing NiTi alloy by selective laser melting, the ratio of Ni to Ti is very important, which determines the final forming quality. Therefore, this paper studied the martensitic transformation behavior induced by temperature and stress under different nickel proportions, different initial temperatures and different model sizes, and expounded the variation laws of stress–strain, potential energy, volume and dislocation. The microstructure and shear strain were demonstrated on the atomic scale. The results show that temperature plays an important role in the martensite transformation of SLM-NiTi alloy, low temperature will largely inhibit martensite transformation, and high temperature will promote martensite transformation. The stress induced martensite reorientation in SLM-NiTi alloy is accomplished by the migration of the interface between different martensite variants. When the nickel content is 52% and 55%, there is no inflection point between volume and potential energy with the change of temperature, when the nickel content is 50.8%, there is an obvious jump between volume and potential energy. The research in this paper is helpful to guide the processing technology of SLM-NiTi alloy, and also broadens the application of additive manufacturing materials. read less USED (low confidence) Y. Li, Y. Lin, D. Cui, H. Deng, and G. Ran, “Direct formation of novel Frank loop and stacking-fault tetrahedron complex,” Acta Materialia. 2023. link Times cited: 0 USED (low confidence) X. Lu et al., “Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni–Co Alloy,” The Journal of Physical Chemistry C. 2023. link Times cited: 0 USED (low confidence) Z. Yu et al., “Phase transformation behavior of aluminum under high hydrostatic pressure: A molecular dynamics study,” Materials Today Communications. 2023. link Times cited: 0 USED (low confidence) K. Wang, X. Chen, S. Huang, X. Chen, Z. Wang, and Y. Huang, “Diffusion Behavior Determined by the New N-Body Potential in Highly Immiscible W/Cu System Through Molecular Dynamics Simulations,” SSRN Electronic Journal. 2023. link Times cited: 2 USED (low confidence) M. Islam, M. D. Rony, and M. Hasan, “Thin film liquid-vapor phase change phenomena over nano-porous substrates: A molecular dynamics perspective,” Heliyon. 2023. link Times cited: 2 USED (low confidence) X. Qin, Y.-S. Liang, J. Gu, and G. Peng, “The Effect of Interatomic Potentials on the Nature of Nanohole Propagation in Single-Crystal Nickel: A Molecular Dynamics Simulation Study,” Crystals. 2023. link Times cited: 1 Abstract: Based on a molecular dynamics (MD) simulation, we investigat… read moreAbstract: Based on a molecular dynamics (MD) simulation, we investigated the nanohole propagation behaviors of single-crystal nickel (Ni) under different styles of Ni–Ni interatomic potentials. The results show that the MEAM (the modified embedded atom method potential) potential is best suited to describe the brittle propagation behavior of nanoholes in single-crystal Ni. The EAM/FS (embedded atom method potential developed by Finnis and Sinclair) potential, meanwhile, is effective at characterizing the plastic growth behavior of nanoholes in single-crystal Ni. Furthermore, the results show the difference between the different styles of interatomic potentials in characterizing nanohole propagation in single-crystal Ni and provide a theoretical basis for the selection of interatomic potentials in the MD simulation of Ni crystals. read less USED (low confidence) J. Ji and B.-J. Lee, “Analyzing the effect of Li/Ni intermixing on Ni-rich layered cathode structures using atomistic simulation of the Li–Ni–Mn–Co–O quinary system,” Journal of Power Sources. 2023. link Times cited: 1 USED (low confidence) Q. Chen, D. Qin, L. Ouyang, X. Yang, and Y. Zhang, “Understanding solid phase diffusion-bonding process of Ni (000)/α-Al2O3 (0001) interface,” Energy Storage and Saving. 2023. link Times cited: 0 USED (low confidence) J. Zhang, F. Han, Z. Yang, and J. Cui, “Coupling of an atomistic model and bond-based peridynamic model using an extended Arlequin framework,” Computer Methods in Applied Mechanics and Engineering. 2023. link Times cited: 5 USED (low confidence) H. Deng, J. Comer, and B. Liu, “A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions,” Molecular Simulation. 2022. link Times cited: 0 Abstract: ABSTRACT A high-dimensional neural network interatomic poten… read moreAbstract: ABSTRACT A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centred cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. The general methodology could be applied to describe crystals with much more complex phase behaviours. read less USED (low confidence) Y. Wang, F. Wang, Z. Qi, Y. Wang, and W. Yu, “Thermal behavior of Bi-Ni core-shell nanoparticles with different Ni shell thicknesses: A molecular dynamics study,” Computational Materials Science. 2022. link Times cited: 5 USED (low confidence) J. S. Lee, Y. Chun, and W. Ko, “Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential,” Materials. 2022. link Times cited: 0 Abstract: A new second nearest-neighbor modified embedded-atom model-b… read moreAbstract: A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was developed focusing on the shape memory-associated phenomena and the properties of equiatomic PtTi, which has potential applications as a high-temperature shape memory alloy. The simulations using the developed interatomic potential reproduced the physical properties of the equiatomic PtTi and various intermetallic compound/alloy compositions and structures. Large-scale molecular dynamic simulations of single crystalline and nanocrystalline configurations were performed to examine the temperature- and stress-induced martensitic transformations. The results show good consistency with the experiments and demonstrate the reversible phase transformation of PtTi SMA between the cubic B2 austenite and the orthorhombic B19 martensite phases. In addition, the importance of anisotropy, constraint and the orientation of grains on the transformation temperature, mechanical response, and microstructure of SMA are presented. read less USED (low confidence) Y. Kashyrina, A. S. Muratov, V. Kazimirov, and O. S. Roik, “X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison,” Journal of Molecular Modeling. 2022. link Times cited: 0 USED (low confidence) C.-M. Lin, “Predicting the Effect of Mo Addition on Metastable Phase Equilibria and Diffusion Path of Fe in NiAl Laser-Clad Coatings Using First-Principle Calculations and CALPHAD Simulations,” Processes. 2022. link Times cited: 0 Abstract: This study used first-principle calculations and CALPHAD sim… read moreAbstract: This study used first-principle calculations and CALPHAD simulations to investigate the effects of adding Mo to NiAl laser-clad coatings in terms of metastable phase equilibria and Fe diffusion path with a focus on thermodynamic phase stability and element diffusion behavior. First-principle calculations were performed using 3 × 3 × 3 supercells to determine the formation energies of NiAl and Mo-rich phases within a Mo-doped NiAl cladding layer. The findings of this analysis are consistent with the d-orbital energy and bond order results obtained using DV-Xa molecular orbital calculations and phase diagrams obtained using Thermo-Calc simulations. The results also revealed that the substitution of Ni and Al atoms for Fe and Mo in the NiAl matrix decreased the stability of the B2 structure, thereby reducing phase formation energy. DICTRA simulations were also performed to characterize the diffusion behavior of Fe from the substrate to the surface of the coating. This analysis revealed that the rate of Fe diffusion was slower in the Mo phase than in the NiAl phase. Furthermore, the rate of Fe diffusion in molten material was inversely proportional to the Mo content. These results are consistent with the substitution mechanism used to describe diffusion, wherein diffusivity is inversely proportional to Mo content, due to its high melting point and the fact that un-paired electrons in the outer shell of Mo atoms increase the bonding strength, thereby hindering the diffusion of Fe. Due to the high cooling rates involved in the laser-cladding process, DICTRA simulations tend to overestimate the Fe diffusion distance. Nonetheless, the theoretical results obtained in this study were in good agreement with experiment observations (EPMA line scans). These results confirm the feasibility of using quantum modeling techniques and first-principle calculations to predict the effects of Mo addition on phase formation and element diffusion behavior in the NiAl laser-cladding process. read less USED (low confidence) F. Valencia et al., “Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation,” Nanomaterials. 2022. link Times cited: 2 Abstract: In this contribution, we present a study of the mechanical p… read moreAbstract: In this contribution, we present a study of the mechanical properties of porous nanoshells measured with a nanoindentation technique. Porous nanoshells with hollow designs can present attractive mechanical properties, as observed in hollow nanoshells, but coupled with the unique mechanical behavior of porous materials. Porous nanoshells display mechanical properties that are dependent on shell porosity. Our results show that, under smaller porosity values, deformation is closely related to the one observed for polycrystalline and single-crystalline nanoshells involving dislocation activity. When porosity in the nanoparticle is increased, plastic deformation was mediated by grain boundary sliding instead of dislocation activity. Additionally, porosity suppresses dislocation activity and decreases nanoparticle strength, but allows for significant strain hardening under strains as high as 0.4. On the other hand, Young’s modulus decreases with the increase in nanoshell porosity, in agreement with the established theories of porous materials. However, we found no quantitative agreement between conventional models applied to obtain the Young’s modulus of porous materials. read less USED (low confidence) S. M. A. A. Alvi, A. Faiyad, M. A. M. Munshi, M. Motalab, M. M. Islam, and S. Saha, “Cyclic and tensile deformations of Gold–Silver core shell systems using newly parameterized MEAM potential,” Mechanics of Materials. 2022. link Times cited: 2 USED (low confidence) Y. Xu, G. Wang, P. Qian, and Y. Su, “Element segregation and thermal stability of Ni–Rh nanoparticles,” Journal of Solid State Chemistry. 2022. link Times cited: 6 USED (low confidence) J. S. Lee, W. Ko, and B. Grabowski, “Atomistic simulations of the deformation behavior of an Nb nanowire embedded in a NiTi shape memory alloy,” Acta Materialia. 2022. link Times cited: 3 USED (low confidence) A. Samiri, A. Khmich, A. Hassani, and A. Hasnaoui, “Elastic and structural properties of Mg25Al75 binary metallic glass under different cooling conditions,” Journal of Alloys and Compounds. 2022. link Times cited: 8 USED (low confidence) A. Mahata, T. Mukhopadhyay, and M. A. Zaeem, “Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point,” Computational Materials Science. 2022. link Times cited: 27 USED (low confidence) S. Oh, X.-gang Lu, Q. Chen, and B.-J. Lee, “Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 0 USED (low confidence) D. Chauraud, J. Durinck, L. Vernisse, S. Smalley, M. Drouet, and C. Coupeau, “External stress as a way to control Au(111) reconstruction,” Surface Science. 2021. link Times cited: 0 USED (low confidence) J. Syarif, K. Badawy, and H. Hussien, “Atomistic simulation of the diffusion behavior in Al-Fe,” Nuclear Materials and Energy. 2021. link Times cited: 2 USED (low confidence) L. Xiaochen et al., “Direct observation of the grain boundaries acting as dislocation sources in nanocrystalline platinum,” Materials Characterization. 2021. link Times cited: 5 USED (low confidence) M. Khalid, J. Friis, P. H. Ninive, K. Marthinsen, I. G. Ringdalen, and A. Strandlie, “Modified embedded atom method potential for Fe-Al intermetallics mechanical strength: A comparative analysis of atomistic simulations,” Physica B-condensed Matter. 2021. link Times cited: 4 USED (low confidence) M. Meesa, K. Gupta, and K. R. Mangipudi, “A molecular dynamics study of the influence of nucleation conditions on the phase selection in Fe50Mn30Cr10Co10 high entropy alloy,” Materialia. 2021. link Times cited: 1 USED (low confidence) S. Agarwal, Y. Lin, C. Li, R. Stoller, and S. Zinkle, “On the use of SRIM for calculating vacancy production: Quick calculation and full-cascade options,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2021. link Times cited: 60 USED (low confidence) W. Choi et al., “Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 12 USED (low confidence) Y. Yang, M. Liu, S. Zhou, W. Ren, Q. Zhou, and S. Lan, “Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites,” Journal of Alloys and Compounds. 2021. link Times cited: 22 USED (low confidence) M. Samantaray and S. S. Sarangi, “Melting phenomena of Cu0.25 Ni0.75 bimetallic alloy: A molecular dynamics approach,” Materials Today: Proceedings. 2021. link Times cited: 0 USED (low confidence) H. Song and M. Mendelev, “Molecular Dynamics Study of Mechanism of Solid–Liquid Interface Migration and Defect Formation in Al3Sm Alloy,” JOM. 2021. link Times cited: 2 USED (low confidence) X. Chong et al., “Correlation analysis of materials properties by machine learning: illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys,” Journal of Physics: Condensed Matter. 2021. link Times cited: 10 Abstract: Advances in machine learning (ML), especially in the coopera… read moreAbstract: Advances in machine learning (ML), especially in the cooperation between ML predictions, density functional theory (DFT) based first-principles calculations, and experimental verification are emerging as a key part of a new paradigm to understand fundamentals, verify, analyze, and predict data, and design and discover materials. Taking stacking fault energy (γ SFE) as an example, we perform a correlation analysis of γ SFE in dilute Al-, Ni-, and Pt-based alloys by descriptors and ML algorithms. These γ SFE values were predicted by DFT-based alias shear deformation approach, and up to 49 elemental descriptors and 21 regression algorithms were examined. The present work indicates that (i) the variation of γ SFE affected by alloying elements can be quantified through 14 elemental attributes based on their statistical significances to decrease the mean absolute error (MAE) in ML predictions, and in particular, the number of p valence electrons, a descriptor second only to the covalent radius in importance to model performance, is unexpected; (ii) the alloys with elements close to Ni and Co in the periodic table possess higher γ SFE values; (iii) the top four outliers of DFT predictions of γ SFE are for the alloys of Al23La, Pt23Au, Ni23Co, and Al23Be based on the analyses of statistical differences between DFT and ML predictions; and (iv) the best ML model to predict γ SFE is produced by Gaussian process regression with an average MAE < 8 mJ m−2. Beyond detailed analysis of the Al-, Ni-, and Pt-based alloys, we also predict the γ SFE values using the present ML models in other fcc-based dilute alloys (i.e., Cu, Ag, Au, Rh, Pd, and Ir) with the expected MAE < 17 mJ m−2 and observe similar effects of alloying elements on γ SFE as those in Pt23X or Ni23X. read less USED (low confidence) M. Motalab, M. F. Jamil, M. S. A. M. Jony, P. Bose, and J. Suhling, “Insights into the Mechanical Properties of SnAgCu Based Solder Materials Including Void Effects: An Atomistic Study,” 2021 20th IEEE Intersociety Conference on Thermal and Thermomechanical Phenomena in Electronic Systems (iTherm). 2021. link Times cited: 1 Abstract: Lead-free Sn-Ag-Cu materials otherwise known as SAC material… read moreAbstract: Lead-free Sn-Ag-Cu materials otherwise known as SAC materials are widely used in the electronic packaging industry for its nontoxic nature unlike Sn-Pb solder materials. Electronics in the present world is shrinking components sizes more rapidly than ever, which instigates investigation of solder materials properties at the nanoscale. In our previous work, mechanical properties of SAC solder materials were determined through atomistic simulations. Presence of voids in SAC solder joints is not unusual and at the atomic level, the effect of voids can shape mechanical behavior significantly. In this study, molecular dynamics (MD) simulations have been performed to investigate how the stress-strain behavior of SAC305 solder (at nanoscale) changes with the amount of void present in the material. The percentage of void has been varied from 0 to 20%. In the simulations, the inter-atomic interaction is defined using the modified embedded-atom method (MEAM) potential. In addition to voids, the effects of temperature have also been investigated by changing the temperature from 0 to 125° C. From the obtained results, the correlations between the percentages of void in solder and solder mechanical properties like ultimate tensile strength, yield strength, failure strain, and elastic modulus have been determined for different temperatures. The findings of this study might be helpful in designing and manufacturing of nano-electronic devices. read less USED (low confidence) M. O’Masta, C. CloughEric, and J. H. Martin, “Island formation and the heterogeneous nucleation of aluminum,” Computational Materials Science. 2021. link Times cited: 4 USED (low confidence) X. Chen, S. Weng, X. Yue, T. Fu, and X. Peng, “Effects of Anisotropy and In-Plane Grain Boundary in Cu/Pd Multilayered Films with Cube-on-Cube and Twinned Interface,” Nanoscale Research Letters. 2021. link Times cited: 8 USED (low confidence) T. Yokoi, K. Ikawa, A. Nakamura, and K. Matsunaga, “An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics.,” Physical chemistry chemical physics : PCCP. 2021. link Times cited: 1 Abstract: First-principles lattice dynamics is applied to symmetric ti… read moreAbstract: First-principles lattice dynamics is applied to symmetric tilt grain boundaries (GBs) in Al, Si and MgO, with the goal of revealing critical factors in determining excess vibrational entropies at the atomic level. Excess vibrational entropies at GBs are found to vary depending on the substances. Al GBs tend to show larger excess entropies and hence larger temperature dependence of the GB free energies than those in Si and MgO. Most of the Si GBs show small excess entropies. For Al and MgO, atom-projected vibrational entropies are well correlated with bond-length changes at GB cores, and have large positive values as bond lengths increase for GB atoms. This demonstrates that a similar mechanism likely dominates excess vibrational entropies of GBs for both substances, despite their dissimilar bonding nature. For Si GBs, atoms with threefold coordination do not simply follow such a correlation, implying the importance of other factors that are different from bond-length changes. These systematic comparisons will be a foothold for understanding a physical origin of excess entropies at GBs even in more complex substances. read less USED (low confidence) G. Park, B. Beeler, and M. Okuniewski, “An atomistic study of defect energetics and diffusion with respect to composition and temperature in γU and γU-Mo alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 USED (low confidence) X.-song Huang et al., “Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential,” Materials & Design. 2021. link Times cited: 55 USED (low confidence) Y. Pan, “Insight into the Mechanical Properties and Fracture Behavior of Pt3Al Coating by Experiment and Theoretical Simulation,” Journal of Materials Engineering and Performance. 2021. link Times cited: 21 USED (low confidence) M. Samantaray and S. Sarangi, “Molecular dynamics simulation study on thermodynamical properties of Cu and Ni nanocluster,” Materials Today: Proceedings. 2021. link Times cited: 5 USED (low confidence) A. Agrawal and R. Mirzaeifar, “Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties,” Computational Materials Science. 2021. link Times cited: 9 USED (low confidence) F. Valencia, N. Amigo, and E. Bringa, “Tension–compression behavior in gold nanoparticle arrays: a molecular dynamics study,” Nanotechnology. 2020. link Times cited: 5 Abstract: The mechanical properties of Au nanoparticle arrays are stud… read moreAbstract: The mechanical properties of Au nanoparticle arrays are studied by tensile and compressive deformation, using large-scale molecular dynamics simulations which include up to 16 million atoms. Our results show that mechanical response is dominated by nanoparticle size. For compression, strength versus particle size shows similar trends in strength than full-density nanocrystals. For diameters (d) below 10 nm there is an inverse Hall–Petch (HP) regime. Beyond a maximum at 10 nm, strength decreases following a HP d −1/2 dependence. In both regimes, interparticle sliding and dislocation activity play a role. The array with 10 nm nanoparticles showed the same mechanical properties than a polycrystalline bulk with the same grain size. This enhanced strength, for a material nearly 20% lighter, is attributed to the absence of grain boundary junctions, and to the array geometry, which leads to constant flow stress by means of densification, nanoparticle rotation, and dislocation activity. For tension, there is something akin to brittle fracture for large grain sizes, with NPs debonding perpendicular to the traction direction. The Johnson–Kendall–Roberts contact theory was successfully applied to describe the superlattice porosity, predicting also the array strength within 10% of molecular dynamics values. Although this study is focused on Au nanoparticles, our findings could be helpful in future studies of similar arrays with NPs of different kinds of materials. read less USED (low confidence) B. Beeler, D. Andersson, C. Jiang, and Y. Zhang, “Ab initio molecular dynamics investigation of point defects in γ-U,” Journal of Nuclear Materials. 2020. link Times cited: 10 USED (low confidence) A. S. M. Miraz, N. Dhariwal, W. Meng, B. Ramachandran, and C. Wick, “Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces,” Materials & Design. 2020. link Times cited: 15 USED (low confidence) L. E. Atouani, K. Sbiaai, and A. Hasnaoui, “Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations,” Surface Science. 2020. link Times cited: 2 USED (low confidence) A. Samiri, A. Khmich, H. Haouas, A. Hassani, and A. Hasnaoui, “Structural and mechanical behaviors of Mg-Al metallic glasses investigated by molecular dynamics simulations,” Computational Materials Science. 2020. link Times cited: 15 USED (low confidence) K. Hsieh, Y.-Y. Lin, C.-H. Lu, J. Yang, P. Liaw, and C.-L. Kuo, “Atomistic simulations of the face-centered-cubic-to-hexagonal-close-packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression,” Computational Materials Science. 2020. link Times cited: 21 Abstract: We performed the modified-embedded-atom-method (MEAM) based … read moreAbstract: We performed the modified-embedded-atom-method (MEAM) based molecular dynamics (MD) simulations to investigate the plastic deformation and phase transformation behaviors in the CoCrFeMnNi HEA under high compression at room temperature. Our MD simulations revealed that the stress-induced phase transformations in the CoCrFeMnNi HEA are strongly crystal orientation-dependent. The [0 0 1] uniaxial compression can induce the significant face-centered-cubic (fcc) -to-hexagonal-close-packed (hcp) phase transformation via successive emissions of partial dislocations from the extended stacking faults, twin boundaries and hcp-lamellas created during the early stage of deformation. As for the [1 1 0] and [1 1 1] uniaxial compressions, however, the transformed hcp atoms can simply form the intrinsic/extrinsic stacking faults. Although the [0 0 1] uniaxial compression produced a much lower dislocation density than the other two systems, it induced much more constituents transformed into the hcp atoms at the end of phase transformation. Our results clearly indicated that the deformation twin boundaries and extended hcp-lamellas play a critical role in facilitating the stress-induced fcc-to-hcp phase transformation in the CoCrFeMnNi HEA. Furthermore, it was found that the phase transformation in the CoCrFeMnNi HEA can be effectively facilitated by a large deviatoric compressive stress while it may tend to be significantly retarded by a hydrostatic compression. Our results also showed that the plastic deformation behaviors in Ni under high compression are very similar to those occurred in the CoCrFeMnNi HEA though nearly all the hcp atoms can simply constitute the intrinsic/extrinsic stacking faults without the formation of any bulk hcp phase in the fcc lattice. The main discrepancy in the phase transformation behaviors between the Ni and CoCrFeMnNi HEA can be largely attributed to the much lower stacking fault energy of the CoCrFeMnNi HEA than other fcc metals. read less USED (low confidence) J. Li et al., “Unveiling the atomic-scale origins of high damage tolerance of single-crystal high entropy alloys,” Physical Review Materials. 2020. link Times cited: 13 Abstract: High entropy alloys (HEAs) exhibit an unusual combination of… read moreAbstract: High entropy alloys (HEAs) exhibit an unusual combination of high fracture strength and ductility. However, atomic mechanisms responsible for crack propagation in HEAs are still not clear, which limits further improving the damage tolerance. Here we investigate effect of crystal orientation on the crack-tip behaviors in single-crystal HEA CrMnFeCoNi using atomic simulations to explore fracture micromechanism. The formation of deformation twinning and activation of multislip systems are observed during the propagation crack with the $(001)\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, consistent with the previous experiments. Under the $(\overline{1}10)\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, the amorphous region takes place throughout the crack growth, and is difficult to occur in traditional metal materials. Dissimilarly, for the $(1\overline{1}\overline{1})\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, the blunting and slip bands occur at the front of the crack tip by switching the slip mode from the planar to wavy slip, observed in recent transmission electron microscopy experiments. The chemical disorder leads to the obvious fluctuation of flow stress, but hardly affects the deformation mechanism at the crack tip. Compared to traditional metals and alloys, the high local stress concentration induced by coupling effect of severe lattice distortion and tension strain leads to the structure transformation from crystallization to amorphization at the crack tip in HEA. While the presented atomic simulations and the associated conclusions are based on CrMnFeCoNi HEA, it is believed that the current deformation mechanism at crack tip could also be applied to other face-centered-cubic HEA. read less USED (low confidence) H.-S. Jang, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems,” Journal of Magnesium and Alloys. 2020. link Times cited: 28 USED (low confidence) Ş. Safaltın and S. Gürmen, “Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag34-Cu33-Ni33),” Computational Materials Science. 2020. link Times cited: 8 USED (low confidence) R. Yan, S. Ma, W. Sun, T. Jing, and H. Dong, “The solid–liquid interface free energy of Al: A comparison between molecular dynamics calculations and experimental measurements,” Computational Materials Science. 2020. link Times cited: 8 USED (low confidence) X. Zhang, S. Shao, A. S. M. Miraz, C. Wick, B. Ramachandran, and W. Meng, “Low temperature growth of Cu thin films on TiN(001) templates: Structure and energetics,” Materialia. 2020. link Times cited: 5 USED (low confidence) M. Guo et al., “Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations,” Computational Materials Science. 2020. link Times cited: 2 USED (low confidence) F. Valencia, M. Ramírez, A. Varas, and J. Rogan, “Understanding the Stability of Hollow Nanoparticles with Polycrystalline Shells,” Journal of Physical Chemistry C. 2020. link Times cited: 7 Abstract: The existence of polycrystalline shells has been widely repo… read moreAbstract: The existence of polycrystalline shells has been widely reported in the synthesis of hollow nanoparticles; however, the exact role displayed by the grain boundaries on the stability has been scarce... read less USED (low confidence) Y. Lachtioui, M. Kbirou, K. Saadouni, M. Sajieddine, and M. Mazroui, “Glass formation and structure evolution in the rapidly solidified monatomic metallic liquid Pt under high pressure,” Chemical Physics. 2020. link Times cited: 11 USED (low confidence) C. Cheng et al., “Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti,” Computational Materials Science. 2020. link Times cited: 4 USED (low confidence) N. Kong, B. Wei, Y. Zhuang, J. Zhang, H. Li, and B. Wang, “Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study,” Nanomaterials. 2020. link Times cited: 8 Abstract: The effects of in-plane prestrain on the anti-pressure and a… read moreAbstract: The effects of in-plane prestrain on the anti-pressure and anti-wear performance of monolayer MoS2 have been investigated by molecular dynamics simulation. The results show that monolayer MoS2 observably improves the load bearing capacity of Pt substrate. The friction reduction effect depends on the deformation degree of monolayer MoS2. The anti-pressure performance of monolayer MoS2 and Pt substrate is enhanced by around 55.02% when compressive prestrain increases by 4.03% and the anti-wear performance is notably improved as well. The improved capacities for resisting the in-plane tensile and out-of-plane compressive deformation are responsible for the outstanding lubrication mechanism of monolayer MoS2. This study provides guidelines for optimizing the anti-pressure and anti-wear performance of MoS2 and other two-dimension materials which are subjected to the in-plane prestrain. read less USED (low confidence) B. Wang, G. Kang, W. Wu, K. Zhou, Q. Kan, and C. Yu, “Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism,” International Journal of Plasticity. 2020. link Times cited: 49 USED (low confidence) G. Hachet, A. Metsue, A. Oudriss, and X. Feaugas, “The influence of hydrogen on cyclic plasticity of <001> oriented nickel single crystal. Part II: Stability of edge dislocation dipoles,” International Journal of Plasticity. 2020. link Times cited: 6 USED (low confidence) G. Plummer and G. Tucker, “Bond-order potentials for theTi3AlC2andTi3SiC2MAX phases,” Physical Review B. 2019. link Times cited: 12 USED (low confidence) S. Weng, X. Chen, X. Yue, T. Fu, and X. Peng, “Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch,” Nanomaterials. 2019. link Times cited: 8 Abstract: It has been found that there are two kinds of interfaces in … read moreAbstract: It has been found that there are two kinds of interfaces in a Cu/Pd multilayered film, namely, cube-on-cube and twin. However, the effects of the interfacial structure and modulation period on the mechanical properties of a Cu/Pd multilayered film remain unclear. In this work, molecular dynamics simulations of Cu/Pd multilayered film with different interfaces and modulation periods under in-plane tension are performed to investigate the effects of the interfacial structure and modulation period. The interface misfit dislocation net exhibits a periodic triangular distribution, while the residual internal stress can be released through the bending of dislocation lines. With the increase of the modulation period, the maximum stress shows an upward trend, while the flow stress declines. It was found that the maximum stress and flow stress of the sample with a cube-on-cube interface is higher than that of the sample with a twin interface, which is different from the traditional cognition. This unusual phenomenon is mainly attributed to the discontinuity and unevenness of the twin boundaries caused by the extremely severe lattice mismatch. read less USED (low confidence) I. Aslam et al., “Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential,” Materialia. 2019. link Times cited: 12 USED (low confidence) I. A. Alhafez, C. Ruestes, E. Bringa, and H. Urbassek, “Nanoindentation into a high-entropy alloy – An atomistic study,” Journal of Alloys and Compounds. 2019. link Times cited: 80 USED (low confidence) B. Beeler, D. Andersson, M. Cooper, and Y. Zhang, “A molecular dynamics study of the behavior of Xe in U3Si2,” Journal of Nuclear Materials. 2019. link Times cited: 5 USED (low confidence) A.-N. Cha et al., “Effects of nanoepitaxial lateral overgrowth on growth of α-Ga2O3 by halide vapor phase epitaxy,” Applied Physics Letters. 2019. link Times cited: 16 Abstract: We demonstrate that Pd nanoparticle/single-walled carbon nan… read moreAbstract: We demonstrate that Pd nanoparticle/single-walled carbon nanotubes (Pd-SWCNTs) can be used to improve the quality of α-Ga2O3 crystals using halide vapor phase epitaxy (HVPE) methods. We employed Pd-SWCNTs as the nanoepitaxial lateral overgrowth (ELOG) mask instead of typical dielectric microsize materials, such as SiNx or SiO2. Nano-ELOG Pd-SWCNTs were deposited on a (0001) buffer layer using nanospray coating. Cs-corrected TEM (transmission electron microscopy) analysis revealed that the crystal quality of regrown α-Ga2O3 improved owing to both the blocking of dislocations by the nano-ELOG in the Pd NPs and the dislocation bending by the inclined facets. This simple yet effective technique is believed to be applicable to various growth systems and will find diverse applications in other crystal growth processes. read less USED (low confidence) G. S. Dhaliwal, P. Nair, and C. V. Singh, “Uncertainty and sensitivity analysis of mechanical and thermal properties computed through Embedded Atom Method potential,” Computational Materials Science. 2019. link Times cited: 9 USED (low confidence) M. Kbirou, A. Hasnaoui, K. Saadouni, M. Badawi, and M. Mazroui, “Pressure effects on local atomic structure of Ni15Co15Al70 metallic glasses,” Computational Materials Science. 2019. link Times cited: 10 USED (low confidence) L. E. Atouani, E. E. koraychy, K. Sbiaai, M. Mazroui, and A. Hasnaoui, “Cluster adsorption and migration energetics on hcp Ti (0001) surfaces via atomistic simulations,” Thin Solid Films. 2019. link Times cited: 8 USED (low confidence) S. Nasiri, K. Wang, M. Yang, Q. Li, and M. Zaiser, “Nickel coated carbon nanotubes in aluminum matrix composites: a multiscale simulation study,” The European Physical Journal B. 2019. link Times cited: 14 USED (low confidence) T. Fu et al., “Effects of modulation periods on mechanical properties of V/VN nano-multilayers,” Ceramics International. 2019. link Times cited: 12 USED (low confidence) D. Chauraud, J. Durinck, M. Drouet, L. Vernisse, J. Bonneville, and C. Coupeau, “How slip traces modify the Au(111) reconstruction,” Physical Review B. 2019. link Times cited: 2 USED (low confidence) W. Zhang et al., “Simulation of migration and coalescence of helium bubbles in nickel,” Journal of Nuclear Materials. 2019. link Times cited: 11 USED (low confidence) L. Yang, C. Lai, and S. Li, “Atomistic simulations of energies for arbitrary grain boundaries. Part II: Statistical analysis of energies for tilt and twist grain boundaries,” Computational Materials Science. 2019. link Times cited: 7 USED (low confidence) B. Rajeeva et al., “Accumulation-Driven Surfactant-Free Synthesis of Architectured Immiscible Metallic Nanoalloys with Enhanced Catalysis,” ChemRN: Inorganic Catalysis (Topic). 2019. link Times cited: 0 Abstract: Accumulation-mediated chemical reactions are a ubiquitous ph… read moreAbstract: Accumulation-mediated chemical reactions are a ubiquitous phenomenon in nature. Herein, we explore microbubble-induced accumulation of precursor ions to achieve surfactant-free synthesis of immiscible metallic nanoalloys and to simultaneously pattern the nanoalloys into targeted architectures for their enhanced catalytic applications. We name our approach as a unified spatiotemporal synthesis and structuring (US3) strategy, wherein millisecond-scale accumulation of the precursor ions in a highly confined laser-mediated microbubble trap (MBT) drives ultra-fast alloy synthesis in sync with the structuring process. As a case-in-point, we employ US3 strategy for the in-situ surfactant-free synthesis and patterning of traditionally immiscible rhodium-gold (RhAu) nanoalloys. Stochastic random walk simulations justify the millisecond-scale accumulation process, leading to a 3-order reduction in synthesis time. The catalytic activity and structure-property relationship of the structured nanoalloys were evaluated using the reduction of p-nitrophenol with NaBH4. Our in-situ synthesis and structuring strategy can be translated for high-throughput production and screening of multi-metallic systems with tailored catalytic, opto-electronic, and magnetic functions. read less USED (low confidence) R. P. Leite and M. Koning, “Nonequilibrium free-energy calculations of fluids using LAMMPS,” Computational Materials Science. 2019. link Times cited: 21 USED (low confidence) S. Li, S. Li, L. Yang, and C. Lai, “Atomistic simulations of energies for arbitrary grain boundaries. Part I: Model and validation,” Computational Materials Science. 2019. link Times cited: 8 USED (low confidence) M. Motalab, R. Paul, S. Saha, S. Mojumder, T. Ahmed, and J. Suhling, “Atomistic analysis of the thermomechanical properties of Sn–Ag–Cu solder materials at the nanoscale with the MEAM potential,” Journal of Molecular Modeling. 2019. link Times cited: 17 USED (low confidence) C. Tang, H. Zhang, D. Jiao, R. Hu, and Z. Liu, “Hierarchical C-doped CuO nanorods on carbon cloth as flexible binder-free anode for lithium storage,” Materials & Design. 2019. link Times cited: 20 USED (low confidence) X. Zhang et al., “Size and shape dependent melting temperature of metallic nanomaterials,” Journal of Physics: Condensed Matter. 2018. link Times cited: 14 Abstract: This study aims to characterize the size and shape dependent… read moreAbstract: This study aims to characterize the size and shape dependent melting temperature of nanomaterials. Considering that surface atoms and interior atoms affect the melting of materials in different manners, we thus define an equivalent relationship between the contribution of surface atoms and interior atoms. Based on this definition, a criterion of melting is proposed through introducing a critical energy storage density of melting, the sum of the contribution of surface atoms and the interior atoms. According to the proposed criterion, a new theoretical model without any adjustable parameters is developed to characterize the size effect of melting temperatures of nanomaterials. The model predictions are in good agreement with the available experimental data or molecular dynamics simulations. This model uncovers the quantitative relationship between the melting temperature, size, atomic diameter and shape of nanomaterials. In addition, this model is extended to predict the size dependent glass transition temperatures of polymers. This study can help to better understand and characterize the size dependent melting temperatures of nanomaterials, as well as the size dependent glass transition temperatures of polymers. read less USED (low confidence) H. Wang, J. Zhao, W. Liu, and B. Wei, “An anomalous thermal expansion phenomenon induced by phase transition of Fe-Co-Ni alloys,” Journal of Applied Physics. 2018. link Times cited: 5 Abstract: The thermal expansion and the phase transition of Fe-15.6 wt… read moreAbstract: The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range diffusion of atoms when the temperature exceeds a certain value. Furthermore, the Curie temperature is determined as 725 K by the thermal expansion and DSC experiments. Additionally, the isothermal sections of the Fe-rich corner [Fe-5x wt. %Co-5y wt. %Ni(2 ≤ x + y ≤ 8)] in Fe-Co-Ni non-equilibrium ternary phase diagram at 300 K are derived by X-ray diffraction. Moreover, the CTE ranging from 300 to 1700 K of the Fe-rich corner in Fe-Co-Ni ternary phase diagram was predicted theoretically on the basis of the molecular dynamics method.The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range di... read less USED (low confidence) S. A. Etesami, M. Baskes, M. Laradji, and E. Asadi, “Thermodynamics of solid Sn and Pb Sn liquid mixtures using molecular dynamics simulations,” Acta Materialia. 2018. link Times cited: 21 USED (low confidence) K. Wang, W. Zhu, M. Xiang, Y. Xu, G. Li, and J. Chen, “Improved embedded-atom model potentials of Pb at high pressure: application to investigations of plasticity and phase transition under extreme conditions,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 10 Abstract: Local stress relaxation mechanisms of crystals are a long-st… read moreAbstract: Local stress relaxation mechanisms of crystals are a long-standing interest in the field of materials physics. Constantly encountered inelastic deformation mechanisms in metals under dynamic loadings, such as dislocation, deformation twinning and phase transition, have been extensively discussed separately or as some of their combinations. Recently, virtual melting is found to be a dominant local stress relaxation mechanism under extreme strain rates. However, these deformation mechanisms have never been investigated in the same metal at an atomic level due to the lack of high pressure interatomic potentials. In this work, an embedded-atom model potential of Pb is developed and tested for high pressure applications. The developed potential of Pb could not only reproduce many energetic, elastic and defective properties at ambient conditions well, but also correctly describe face-centered cubic (fcc)-hexagonal close packed (hcp) and hcp-body-centered cubic phase transition of Pb under high pressures. Shock Hugoniot, as well as equation of states for fcc and hcp phase, also agrees well with the literature ones up to more than 100 GPa. With the developed potential, non-equilibrium molecular dynamic simulations are conducted to investigate dynamic behaviors of Pb single crystal under ramp-shock compressions. Depending on applied strain rates, dislocation-mediated plasticity, phase transition and virtual melting, constantly reported by experiments or theoretical investigations, are observed in our results. Additionally, a new phase transition mechanism of Pb subjected to the ramp compressions is uncovered. read less USED (low confidence) W. Ko and J. Jeon, “Atomistic simulations of PdTi high-temperature shape-memory alloys,” Intermetallics. 2018. link Times cited: 2 USED (low confidence) M. Elkhateeb and Y. Shin, “Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface,” Materials & Design. 2018. link Times cited: 43 USED (low confidence) H. Cheng, N. Yang, Q. Lu, Z. Zhang, and H. Zhang, “Syntheses and Properties of Metal Nanomaterials with Novel Crystal Phases,” Advanced Materials. 2018. link Times cited: 127 Abstract: In recent decades, researchers have devoted tremendous effor… read moreAbstract: In recent decades, researchers have devoted tremendous effort into the rational design and controlled synthesis of metal nanomaterials with well‐defined size, morphology, composition, and structure, and great achievements have been reached. However, the crystal‐phase engineering of metal nanomaterials still remains a big challenge. Recent research has revealed that the crystal phase of metal nanomaterials can significantly alter their properties, arising from the distinct atomic arrangement and modified electronic structure. Until now, it has been relatively uncommon to synthesize metal nanomaterials with novel crystal phases in spite of the fact that these nanostructures would be promising for various applications. Here, the research progress regarding the fine control of noble metal (Au, Ag, Ru, Rh, Pd) and non‐noble metal (Fe, Co, Ni) nanomaterials with novel crystal phases is reviewed. First, synthesis strategies and their phase transformations are summarized, while highlighting the peculiar characteristics of each element. The phase‐dependent properties are then discussed by providing representative examples. Finally, the challenges and perspectives in this emerging field are proposed. read less USED (low confidence) J.-S. Kim, D. Seol, and B.-J. Lee, “Critical assessment of Pt surface energy – An atomistic study,” Surface Science. 2018. link Times cited: 10 USED (low confidence) C. Pan et al., “Study on optical films with AgNWs using UV laser patterning,” Optical Materials. 2018. link Times cited: 8 USED (low confidence) M. Kbirou, M. Mazroui, and A. Hasnaoui, “Atomic packing and fractal behavior of Al-Co metallic glasses,” Journal of Alloys and Compounds. 2018. link Times cited: 17 USED (low confidence) B. Wang, G. Kang, Q. Kan, W. Wu, K. Zhou, and C. Yu, “Atomistic study on the super-elasticity of single crystal bulk NiTi shape memory alloy under adiabatic condition,” Computational Materials Science. 2018. link Times cited: 24 USED (low confidence) X. Chen, S. Lu, Z. Yang, T. Fu, C. Huang, and X. Peng, “Molecular dynamic simulation on nano-indentation of NiTi SMA,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2018. link Times cited: 41 USED (low confidence) F. Liu, Z. Liu, X. Pei, J. Hu, and Z. Zhuo, “Modeling high temperature anneal hardening in Au submicron pillar by developing coupled dislocation glide-climb model,” International Journal of Plasticity. 2017. link Times cited: 26 USED (low confidence) H. Hao and D. Lau, “Atomistic modeling of metallic thin films by modified embedded atom method,” Applied Surface Science. 2017. link Times cited: 24 USED (low confidence) E. Symianakis and A. Kucernak, “Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt Ni nanoparticles,” Computational Materials Science. 2017. link Times cited: 4 USED (low confidence) G. Brunetto and A. Martini, “Atomistic description of coupled thermal-mechanical stresses on a gold/HOPG nanocontact,” Computational Materials Science. 2017. link Times cited: 3 USED (low confidence) C. Feng, X. Peng, T. Fu, Y. Zhao, C. Huang, and Z. Wang, “Molecular dynamics simulation of nano-indentation on Ti-V multilayered thin films,” Physica E-low-dimensional Systems & Nanostructures. 2017. link Times cited: 16 USED (low confidence) E. Bayerschen, “Single-crystal gradient plasticity with an accumulated plastic slip: Theory and applications.” 2016. link Times cited: 8 Abstract: In experiments on metallic microwires, size effects occur as… read moreAbstract: In experiments on metallic microwires, size effects occur as a result of the interaction of dislocations with, e.g., grain boundaries. In continuum theories this behavior can be approximated using gradient plasticity. A numerically efficient geometrically linear gradient plasticity theory is developed considering the grain boundaries and implemented with finite elements. Simulations are performed for several metals in comparison to experiments and discrete dislocation dynamics simulations. read less USED (low confidence) M. Zacate, “Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method,” Hyperfine Interactions. 2016. link Times cited: 0 USED (low confidence) J. Godet, C. Furgeaud, L. Pizzagalli, and M. Demkowicz, “Uniform tensile elongation in Au–Si core–shell nanowires,” Extreme Mechanics Letters. 2016. link Times cited: 10 USED (low confidence) M. Trybula, “Structure and transport properties of the liquid Al80Cu20 alloy – A molecular dynamics study,” Computational Materials Science. 2016. link Times cited: 22 USED (low confidence) M. Sun, Z. Li, G. Zhu, W.-qing Liu, S. Liu, and C.-yu Wang, “Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method,” Communications in Computational Physics. 2016. link Times cited: 7 Abstract: In the paper, we focus on atom diffusion behavior in Ni-base… read moreAbstract: In the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni 3 Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported. read less USED (low confidence) Y.-K. Kim, H. Kim, W. Jung, and B.-J. Lee, “Atomistic modeling of the Ti–Al binary system,” Computational Materials Science. 2016. link Times cited: 45 USED (low confidence) A. Solovyev, V. Oskirko, V. Semenov, K. Oskomov, and S. Rabotkin, “Comparative Study of Cu Films Prepared by DC, High-Power Pulsed and Burst Magnetron Sputtering,” Journal of Electronic Materials. 2016. link Times cited: 18 USED (low confidence) F. Ye, J. Liu, K. Tong, Z. Li, H. Che, and M. Lei, “Effects of uniaxial strain on stability and structural evolution of vacancy clusters in copper,” Computational Materials Science. 2016. link Times cited: 5 USED (low confidence) M. Yu, A. Yankovich, A. Kaczmarowski, D. Morgan, and P. Voyles, “Integrated Computational and Experimental Structure Refinement for Nanoparticles.,” ACS nano. 2016. link Times cited: 30 Abstract: Determining the three-dimensional (3D) atomic structure of n… read moreAbstract: Determining the three-dimensional (3D) atomic structure of nanoparticles is critical to identifying the structures controlling their properties. Here, we demonstrate an integrated genetic algorithm (GA) optimization tool that refines the 3D structure of a nanoparticle by matching forward modeling to experimental scanning transmission electron microscopy (STEM) data and simultaneously minimizing the particle energy. We use the tool to create a refined 3D structural model of an experimentally observed ∼6000 atom Au nanoparticle. read less USED (low confidence) A. Mahata and K. Sikdar, “Molecular dynamics simulation of nanometer scale mechanical properties of hexagonal MgLi alloy,” Journal of Magnesium and Alloys. 2016. link Times cited: 20 USED (low confidence) J. Dziedzic, S. Winczewski, and J. Rybicki, “Structure and properties of liquid Al–Cu alloys: empirical potentials compared,” Computational Materials Science. 2016. link Times cited: 17 USED (low confidence) Y. Kim, K. Kim, B. Kim, and H. Choi, “Size and morphology manipulation of nickel nanoparticle in inductively coupled thermal plasma synthesis,” Journal of Alloys and Compounds. 2016. link Times cited: 7 USED (low confidence) F. Kong et al., “A large-scale simulation method on complex ternary Li–Mn–O compounds for Li-ion battery cathode materials,” Computational Materials Science. 2016. link Times cited: 12 USED (low confidence) M. I. Pascuet and J. R. Fernández, “Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy,” Journal of Nuclear Materials. 2015. link Times cited: 37 USED (low confidence) T. Fu, X. Peng, C. Feng, Y. Zhao, and Z. Wang, “MD simulation of growth of Pd on Cu (1 1 1) and Cu on Pd (1 1 1) substrates,” Applied Surface Science. 2015. link Times cited: 19 USED (low confidence) H. Na, W. Lee, and H. Choi, “Characteristics of Ni–W bimetallic nanoparticle via reactive RF thermal plasma synthesis,” International Journal of Refractory Metals & Hard Materials. 2015. link Times cited: 6 USED (low confidence) K. Kim, J. Jeon, N. Kim, and B.-J. Lee, “Role of yttrium in activation of 〈c + a〉 slip in magnesium: An atomistic approach,” Scripta Materialia. 2015. link Times cited: 101 USED (low confidence) K. Ng et al., “Ion-Desorption Efficiency and Internal-Energy Transfer in Surface-Assisted Laser Desorption/Ionization: More Implication(s) for the Thermal-Driven and Phase-Transition-Driven Desorption Process,” Journal of Physical Chemistry C. 2015. link Times cited: 52 Abstract: Fundamental factors governing the ion-desorption efficiency … read moreAbstract: Fundamental factors governing the ion-desorption efficiency and extent of internal-energy transfer to a chemical thermometer, benzylpyridinium ion ([BP]+), generated in the surface-assisted laser desorption/ionization (SALDI) process, were systematically investigated using noble metal nanoparticles (NPs), including AuNPs, AgNPs, PdNPs, and PtNPs, as substrates, with an average particle size of 1.7–3.1 nm in diameter. In the correlation of ion-desorption efficiency and internal-energy transfer with physicochemical properties of the NPs, laser-induced heating of the NPs, which are dependent on their photoabsorption efficiencies, was found to be a key factor in governing the ion-desorption efficiency and the extent of internal-energy transfer. This suggested that the thermal-driven desorption played a significant role in the ion-desorption process. In addition, a stronger binding affinity of [BP]+ to the surface of the NPs could hinder its desorption from the NPs, and this could be another factor in determin... read less USED (low confidence) P. Hecquet, “Subcritical damping of SA step energy on Si(001) vicinals by lowering terrace stress,” Surface Science. 2015. link Times cited: 0 USED (low confidence) D. Molodov, L. Barrales-Mora, and J.-E. Brandenburg, “Grain boundary motion and grain rotation in aluminum bicrystals: recent experiments and simulations,” IOP Conference Series: Materials Science and Engineering. 2015. link Times cited: 14 Abstract: The results of experimental and computational efforts over r… read moreAbstract: The results of experimental and computational efforts over recent years to study the motion of geometrically different grain boundaries and grain rotation under various driving forces are briefly reviewed. Novel in-situ measuring techniques based on orientation contrast imaging and applied simulation techniques are described. The experimental results obtained on specially grown aluminum bicrystals are presented and discussed. Particularly, the faceting and migration behavior of low angle grain boundaries under the curvature force is addressed. In contrast to the pure tilt boundaries, which remained flat/faceted and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry. The shape evolution and shrinkage kinetics of cylindrical grains with different tilt and mixed boundaries were studied by molecular dynamics simulations. The mobility of low angle <100> boundaries with misorientation angles higher than 10°, obtained by both the experiments and simulations, was found not to differ from that of the high angle boundaries, but decreases essentially with further decrease of misorientation. The shape evolution of the embedded grains in simulations was found to relate directly to results of the energy computations. Further simulation results revealed that the shrinkage of grains with pure tilt boundaries is accompanied by grain rotation. In contrast, grains with the tilt-twist boundaries composed of dislocations with the mixed edge-screw character do not rotate during their shrinkage. Stress driven boundary migration in aluminium bicrystals was observed to be coupled to a tangential translation of the grains. The activation enthalpy of high angle boundary migration was found to vary non-monotonically with misorientation angle, whereas for low angle boundaries the migration activation enthalpy was virtually the same. The motion of the mixed tilt-twist boundaries under stress was observed to be accompanied by both the translation of adjacent grains parallel to the boundary plane and their rotation around the boundary plane normal. read less USED (low confidence) A. Kumar et al., “Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases,” Journal of Physics: Condensed Matter. 2015. link Times cited: 18 Abstract: An interatomic potential for the Ni–Al system is presented w… read moreAbstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ′ phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)–Al2O3 (0 0 01) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m−2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al2O3 (0 0 0 1). read less USED (low confidence) J. Harvey and P. Asimow, “Current limitations of molecular dynamic simulations as probes of thermo-physical behavior of silicate melts,” American Mineralogist. 2015. link Times cited: 11 Abstract: Molecular dynamic simulations offer promise as an essential … read moreAbstract: Molecular dynamic simulations offer promise as an essential tool, complementary to experiments, for expanding the reach of computational thermodynamics in igneous petrology by evaluating excess thermodynamic properties of multicomponent silicate melts. However, we present evidence suggesting that current practices in simulation may not achieve the precision needed to predict complex phase equilibria relevant to modeling the Earth’s interior evolution. We highlight the importance of quantification of the chemical short-range order in terms of cation-cation pairs in the melt and its impact on different kinetic aspects of molecular dynamic simulations. We analyze published molecular dynamic simulation studies of silicate melts to identify specific criteria and best practices for achieving and demonstrating equilibrium and producing accurate results. Finally, we propose a list of experimental and numerical investigations that need to be performed in the future to ensure full consistency between these two approaches to reduce the gap in our fundamental understanding of silicate melts between the atomic level and the macroscopic scale. read less USED (low confidence) A. Dezfoli and Z. Adabavazeh, “Nanoscale modeling of conduction heat transfer in metals using the two-temperature model,” Canadian Journal of Physics. 2015. link Times cited: 2 Abstract: The goal of this study is to investigate the energy transfer… read moreAbstract: The goal of this study is to investigate the energy transfer in metals due to electron–phonon (lattice) interaction using the two-temperature model (TTM). In TTM, molecular dynamics simulation and classical energy equation are used to find the lattice and electronic temperatures, respectively. An initial temperature profile is considered for the electronic temperature. Then, the electronic and lattice temperatures are determined until they reach equilibrium. This means that we excite electrons with assignment an initial temperature profile and simulate the subsequent energy relaxation process. To study the phase change during simulation, the radial coordinate numbers of atoms are calculated. The results show that the excited electrons may act as a heat bath and transport energy to other parts of the lattice. The same approach can be used to gain a high level understanding in very fast heat transfer phenomena especially in laser–metal interaction. read less USED (low confidence) W. Ding, H. He, and B. Pan, “Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation,” Journal of Materials Science. 2015. link Times cited: 18 USED (low confidence) S. B. Luo, W. Wang, L. Li, Z. Xia, and B. Wei, “Dendritic Growth Characteristics of Cu-Rich Zone within Phase Separated Fe50Cu50 Alloy,” Materials Science Forum. 2015. link Times cited: 0 Abstract: The undercooled Fe50Cu50 alloy experiences a metastable liqu… read moreAbstract: The undercooled Fe50Cu50 alloy experiences a metastable liquid phase separation and separates into a Fe-rich zone and a Cu-rich zone within the gravity field. The growth characteristics of the Cu-rich zone were investigated by the glass fluxing method, and the achieved undercooling range was 20−261 K. The volume fraction of the Cu-rich zone decreases with the enhancement of the bulk undercooling. The microstructural morphologies of the Cu-rich zone are similar at all the undercooling conditions, that is, αFe dendrites and particles are distributed inside (Cu) phase matrix. The secondary dendritic arm spacing of αFe dendrites decreases with the increase in bulk undercooling. The growth mechanism of αFe dendrites was analyzed by using the LKT/BCT dendritic growth theory. The dendritic growth in the Cu-rich zone is mainly controlled by solute diffusion so that the dendritic growth velocity is only several millimeters per second. Besides, the calculated results indicate that there is only inconspicuous solute trapping during the solidification of Cu-rich zone. read less USED (low confidence) E. Asadi, M. A. Zaeem, S. Nouranian, and M. Baskes, “Two-Phase Solid-Liquid Coexistence of Ni, Cu, and Al by Molecular Dynamics Simulations using the Modified Embedded-Atom Method,” Acta Materialia. 2015. link Times cited: 94 USED (low confidence) W. Dong, Z. Chen, and B.-J. Lee, “Modified embedded-atom interatomic potential for Co–W and Al–W systems,” Transactions of Nonferrous Metals Society of China. 2015. link Times cited: 9 USED (low confidence) J.-E. Brandenburg, L. Barrales-Mora, and D. Molodov, “Impact of Grain Boundary Character on Faceting and Migration of Low Angle Boundaries and Grain Rotation: Experiments and Simulations.” 2015. link Times cited: 0 USED (low confidence) B.-M. Lee, J. Shim, J.-Y. Suh, and B.-J. Lee, “A semi-empirical methodology to predict hydrogen permeability in amorphous alloy membranes,” Journal of Membrane Science. 2014. link Times cited: 4 USED (low confidence) Z. Liang and P. Keblinski, “Parametric studies of the thermal and momentum accommodation of monoatomic and diatomic gases on solid surfaces,” International Journal of Heat and Mass Transfer. 2014. link Times cited: 35 USED (low confidence) L. Barrales-Mora, J.-E. Brandenburg, and D. Molodov, “Impact of grain boundary character on grain rotation,” Acta Materialia. 2014. link Times cited: 26 USED (low confidence) A. Kilian, A. Pancotti, R. Landers, A. Siervo, and J. Morais, “Probing the surface atomic structure of Au/Cr2O3/Pd(111) by photoelectron diffraction,” CrystEngComm. 2014. link Times cited: 6 Abstract: A detailed investigation concerning the surface atomic struc… read moreAbstract: A detailed investigation concerning the surface atomic structure of the Au/Cr2O3 model catalyst deposited on a Pd(111) single crystal surface is presented. The system was prepared by molecular beam epitaxy (MBE) and characterized in situ by low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS) and X-ray photoelectron diffraction (XPD). The element-specific short-range order information was obtained from XPD experiments supported by a comprehensive multiple scattering calculation diffraction approach. Based on the experiments, we have strong evidence of Au island formation on the Cr2O3 surface. The experiments indicated that the islands are constructed of two Au monolayers and formed by the important structural relaxations in the three outermost atomic layers of the Au/Cr2O3 surface. Such a surface structure could explain the particular catalytic reactivity displayed by catalysts based on Au nanoparticles dispersed on several oxide matrices. read less USED (low confidence) J.-E. Brandenburg, L. Barrales-Mora, and D. Molodov, “On migration and faceting of low-angle grain boundaries: Experimental and computational study,” Acta Materialia. 2014. link Times cited: 37 USED (low confidence) T. A. Timmerscheidt, J. Appen, and R. Dronskowski, “A molecular-dynamics study on carbon diffusion in face-centered cubic iron,” Computational Materials Science. 2014. link Times cited: 14 USED (low confidence) A. S. Dzhumaliev, Y. Nikulin, and Y. Filimonov, “Magnetron sputtering of thin Cu(200) films on Ni(200)/SiO2/Si substrates,” Technical Physics. 2014. link Times cited: 6 USED (low confidence) F. Liu et al., “Atomic self-diffusion behaviors relevant to 2D homoepitaxy growth on stepped Pd(001) surface,” Surface Science. 2014. link Times cited: 10 USED (low confidence) Y. Luo and R. Qin, “Influences of the third and fourth nearest neighbouring interactions on the surface anisotropy of face-centred-cubic metals,” Surface Science. 2014. link Times cited: 7 USED (low confidence) P. Hecquet, “Interaction energy between dipole lines applied on symmetric (2 × 1) reconstructed Si(001),” Surface Science. 2014. link Times cited: 1 USED (low confidence) D. Molodov, J.-E. Brandenburg, L. Barrales-Mora, and G. Gottstein, “Effect of Grain Boundary Energy Anisotropy on Faceting and Migration of Low Angle Grain Boundaries,” Materials Science Forum. 2014. link Times cited: 0 Abstract: The faceting and migration behavior of low angle <100> grain… read moreAbstract: The faceting and migration behavior of low angle <100> grain boundaries in high purity aluminum bicrystals was investigated. In-situ technique based on orientation contrast imaging was applied. In contrast to the pure tilt boundaries, which remained straight/flat and immobile during annealing at elevated temperatures, mixed tilt-twist boundaries readily assumed a curved shape and steadily moved under the capillary force. Computational analysis revealed that this behavior is due to the inclinational anisotropy of grain boundary energy, which in turn depends on boundary geometry – the energy of pure tilt low angle <100> boundaries is anisotropic, whereas that of mixed tilt-twist boundaries isotropic with respect to boundary inclination. read less USED (low confidence) M.-G. Jo, Y. Koo, B.-J. Lee, B. Johansson, L. Vitos, and S. Kwon, “Theory for plasticity of face-centered cubic metals,” Proceedings of the National Academy of Sciences. 2014. link Times cited: 90 Abstract: Significance The ultimate goal of materials science can be r… read moreAbstract: Significance The ultimate goal of materials science can be reached only from a thorough understanding of the underlying physics of the materials properties. Accordingly, the present global need for high-technology metallic materials strongly depends on the development of robust theoretical understandings that can help to elucidate and optimize their performance. Although plastic deformation is a common denominator in many of these problems, no reliable microscopic theory of plasticity has been presented to date. We demonstrate that fundamental concepts in atomic theory provide a unified solution to plasticity and invite multidisciplinary contributions to deepen and extend the scope to a number of engineering applications. The present work will form a solid basis for many scientific and engineering disciplines. The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control. read less USED (low confidence) L. He, Y. W. Liu, W. Tong, J. Lin, and X. Wang, “SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS,” Surface Review and Letters. 2013. link Times cited: 4 Abstract: Surface energies of strained Cu surfaces were studied system… read moreAbstract: Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals. read less USED (low confidence) P. Hecquet, “Surface stresses on symmetric (2 × 1) reconstructed Si(001) calculated from surface energy variations,” Surface Science. 2013. link Times cited: 3 USED (low confidence) N. Huynh, C. Lu, G. Michal, and A. K. Tieu, “A Misorientation Dependent Criterion of Crack Opening in FCC Single Crystal,” Materials Science Forum. 2013. link Times cited: 0 Abstract: This paper proposes a criterion for crack opening in FCC sin… read moreAbstract: This paper proposes a criterion for crack opening in FCC single crystals based on analyses of lattice orientation and interface energy of two adjacent crystals in a crystal plasticity finite element model (CPFEM). It also demonstrates the implementation of the criterion in Abaqus/Standard to simulate crack initiation and propagation in single-edged notch single crystal aluminium samples. Elements in the FEM mesh that have crystalline structures satisfying the crack opening criterion are removed from the mesh at the end of every loading step and FEM analyses are restarted on the new mesh in the next loading step. Removed elements effectively act as voids in the material due to crack nucleation. Similarly, the coalescence of newly removed elements at the end of a loading step with the existent ones simulates crack growth in the material. Two advantages of this approach are noted. Firstly, crack nucleation and its subsequent growth in the material is simulated solely based on lattice evolution history in the material without any presumptions of crack paths or regions where cracks are likely to occur. Secondly, as the criterion for crack nucleation is evaluated based on, and thus changes with, the lattice evolution during loading, a predefined energy criterion for crack opening, which could be erroneous, is avoided. Preliminary results of void nucleation and void growth around the notch tip in Cube and Brass oriented samples using CPFEM modelling appear to agree with molecular dynamics simulations of void growth in FCC single crystals. read less USED (low confidence) T. Liang et al., “Reactive Potentials for Advanced Atomistic Simulations,” Materials Research-ibero-american Journal of Materials. 2013. link Times cited: 180 Abstract: This article reviews recent advances in the development of r… read moreAbstract: This article reviews recent advances in the development of reactive empirical force fields or potentials. In particular, we compare two widely used reactive potentials with variable-charge schemes that are desirable for multicomponent or multifunctional systems: the ReaxFF (reactive force field) and charge-optimized many-body (COMB) potentials. Several applications of these approaches in atomistic simulations that involve metal-based heterogeneous systems are also discussed. read less USED (low confidence) J.-E. Brandenburg, L. Barrales-Mora, D. Molodov, and G. Gottstein, “Effect of inclination dependence of grain boundary energy on the mobility of tilt and non-tilt low-angle grain boundaries,” Scripta Materialia. 2013. link Times cited: 20 USED (low confidence) S. Feng, J. Zhao, X. Cheng, and H. Zhang, “Theoretical calculation on electronic excitation and compression effect in tungsten,” Physica B-condensed Matter. 2013. link Times cited: 2 USED (low confidence) J. Shim et al., “Prediction of hydrogen permeability in V–Al and V–Ni alloys,” Journal of Membrane Science. 2013. link Times cited: 21 USED (low confidence) J. Harvey, A. Gheribi, and P. Chartrand, “Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system,” Physical Review B. 2012. link Times cited: 17 Abstract: In this work, an in silico procedure to generate a fully coh… read moreAbstract: In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr${}_{3}$-L1${}_{2}$ structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases. read less USED (low confidence) J. Li, Y. Dai, and X. Dai, “Long-range n-body potential and applied to atomistic modeling the formation of ternary metallic glasses,” Intermetallics. 2012. link Times cited: 20 USED (low confidence) N. Jakse, T. L. Nguyen, and A. Pasturel, “Local order and dynamic properties of liquid Au(x)Si(1-x) alloys by molecular dynamics simulations.,” The Journal of chemical physics. 2012. link Times cited: 10 Abstract: Molecular dynamics simulations are performed to examine stru… read moreAbstract: Molecular dynamics simulations are performed to examine structural and dynamic properties of liquid Au-Si alloys around the eutectic composition, with interactions described via a modified embedded-atom model suitable for the liquid properties. The local structure as defined by the partial pair-correlation functions, coordination numbers, and partial structure factors is found to display a strong evolution with composition. In addition, a structural study using a three-dimensional pair-analysis technique evidences a strong evolution of the icosahedral short-range order over the range of concentrations, 0 < x(Si) < 0.5. In examining the dynamic properties of these alloys, we show a strong interplay between the structural changes and the evolution of the self-diffusion coefficients as a function of composition. read less USED (low confidence) W. Dong, H.-K. Kim, W. Ko, B.-M. Lee, and B.-J. Lee, “Atomistic modeling of pure Co and Co–Al system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2012. link Times cited: 42 USED (low confidence) X. Wei and J.-min Zhang, “The anomalous exhibition of GSF energy at surface of fcc metals,” Superlattices and Microstructures. 2012. link Times cited: 0 USED (low confidence) M. Horstemeyer, “Atomistic Modeling Methods.” 2012. link Times cited: 0 USED (low confidence) W. Ko, N. Kim, and B.-J. Lee, “Atomistic modeling of an impurity element and a metal–impurity system: pure P and Fe–P system,” Journal of Physics: Condensed Matter. 2012. link Times cited: 23 Abstract: An interatomic potential for pure phosphorus, an element tha… read moreAbstract: An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal–phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal–phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe–P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated. read less USED (low confidence) C. D. Cruz, P. Chantrenne, and X. Kleber, “Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential,” Journal of Heat Transfer-transactions of The Asme. 2012. link Times cited: 10 Abstract: Superlattices made by superposing dielectric and metal nanol… read moreAbstract: Superlattices made by superposing dielectric and metal nanolayers are of great interest as their small size restricts the thermal energy carrier mean free path, decreasing the thermal conductivity and thereby increasing the thermoelectric figure of merit. It is, therefore, essential to predict their thermal conductivity. Potentials for Au and Si are discussed, and the potential of second nearest-neighbor modified embedded atom method (2NN MEAM) is chosen as being the best for simulating heat transfer in Si/Au systems. Full 2NN MEAM Si/Au cross-potential parameterization is developed, and the results are compared with ab initio calculations to test its ability to reproduce local density approximation (LDA) calculations. Volume-constant (NVT) molecular dynamics simulations are performed to deposit Au atoms on an Si substrate by physical vapor deposition, and the results of the intermixing zone are in good agreement with the Cahn and Hilliard theory. Nonequilibrium molecular dynamics simulations are performed for an average temperature of 300 K to determine the Kapitza conductance of Si/Au systems, and the obtained value of 158 MW/m 2 K is in good agreement with the results of Komarov for Au deposited on isotopically pure Si- 28 and natural Si, with values ranging between 133 and 182 MW/m2 K. read less USED (low confidence) A. Gufan, O. V. Kukin, Y. M. Gufan, and A. Smolin, “Models of three-particle interactions and theory of nonlinear deformations of crystals,” Physics of the Solid State. 2012. link Times cited: 6 USED (low confidence) E. Tadmor and R. E. Miller, “Modeling Materials: Continuum, Atomistic and Multiscale Techniques.” 2011. link Times cited: 395 Abstract: 1. Introduction Part I. Continuum Mechanics and Thermodynami… read moreAbstract: 1. Introduction Part I. Continuum Mechanics and Thermodynamics: 2. Essential continuum mechanics and thermodynamics Part II. Atomistics: 3. Lattices and crystal structures 4. Quantum mechanics of materials 5. Empirical atomistic models of materials 6. Molecular statics Part III. Atomistic Foundations of Continuum Concepts: 7. Classical equilibrium statistical mechanics 8. Microscopic expressions for continuum fields 9. Molecular dynamics Part IV. Multiscale Methods: 10. What is multiscale modeling? 11. Atomistic constitutive relations for multilattice crystals 12. Atomistic/continuum coupling: static methods 13. Atomistic/continuum coupling: finite temperature and dynamics Appendix References Index. read less USED (low confidence) A. Moitra, S.-G. Kim, and M. Horstemeyer, “Structural and thermal properties of calcium using an MEAM potential,” Fuel and Energy Abstracts. 2011. link Times cited: 7 USED (low confidence) Y. Tang et al., “Effect of Surface Relaxation on Characteristics of Nanomachined Surface,” Advanced Materials Research. 2011. link Times cited: 0 Abstract: With the development of Micro-electro-mechanical systems (ME… read moreAbstract: With the development of Micro-electro-mechanical systems (MEMS) and Nano-electro-mechanical systems (NEMS), dimension of their parts is required to nanometer scale, and the characteristics of machined-surface of nano-scale parts affect strongly its application. Surface relaxation plays an important role to the characteristics of the machined-surface. In this paper, machined-surface of monocrystal copper used as the specimen of surface relaxation, and its surface relaxation process is simulated. The influences of surface relaxation on surface energy, atom array, surface roughness, surfaces hardness and surface residual stress of the monocrystal copper are analyzed. Results show that surface energy and surface hardness decrease due to relaxation; work-hardening can’t be completely eliminated by the relaxation; compression residual stress of the machined surface is changed gradually to tensile stress during the relaxation. These research results are very helpful to the application of nano-machined parts. read less USED (low confidence) K. Termentzidis et al., “Thermal conductivity and thermal boundary resistance of nanostructures,” Nanoscale Research Letters. 2010. link Times cited: 36 USED (low confidence) B.-J. Lee, W. Ko, H.-K. Kim, and E.-H. Kim, “The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 137 USED (low confidence) N. Du, Y. Qi, P. Krajewski, and A. Bower, “Aluminum Σ3 grain boundary sliding enhanced by vacancy diffusion,” Acta Materialia. 2010. link Times cited: 22 USED (low confidence) S.-Y. Min et al., “The effect of porosity on the elasticity of pure titanium: An atomistic simulation,” Metals and Materials International. 2010. link Times cited: 4 USED (low confidence) I. Valikova and A. Nazarov, “Simulation of characteristics determining pressure effects on self-diffusion in BCC and FCC metals,” The Physics of Metals and Metallography. 2010. link Times cited: 14 USED (low confidence) Y. Purohit, L. Sun, D. Irving, R. Scattergood, and D. Brenner, “Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al–Pb alloys,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2010. link Times cited: 23 USED (low confidence) S. Ryu and W. Cai, “A gold–silicon potential fitted to the binary phase diagram,” Journal of Physics: Condensed Matter. 2010. link Times cited: 30 Abstract: We develop an empirical interatomic potential model for the … read moreAbstract: We develop an empirical interatomic potential model for the gold–silicon binary system that is fitted to the experimental phase diagram. The model is constructed on the basis of the modified embedded-atom-method formalism and its binary phase diagram is computed by efficient free energy methods. The eutectic temperature and eutectic composition of the model match well with the experimental values. We expect the model to be useful for atomistic simulations of gold-catalyzed growth of silicon nanowires. read less USED (low confidence) Y.-M. Kim, N. Kim, and B.-J. Lee, “Atomistic Modeling of pure Mg and Mg―Al systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 119 USED (low confidence) C. Lee, K. Park, B.-J. Lee, Y. Shibutani, and J.-C. Lee, “Structural disordering of amorphous alloys: A molecular dynamics analysis,” Scripta Materialia. 2009. link Times cited: 19 USED (low confidence) L. Lymperakis, M. Friák, and J. Neugebauer, “Atomistic calculations on interfaces: Bridging the length and time scales,” The European Physical Journal Special Topics. 2009. link Times cited: 8 USED (low confidence) K. Kang, I. Sa, J.-C. Lee, E. Fleury, and B.-J. Lee, “Atomistic modeling of the Cu-Zr-Ag bulk metallic glass system,” Scripta Materialia. 2009. link Times cited: 26 USED (low confidence) S.-G. Kim et al., “Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures,” Journal of Engineering Materials and Technology-transactions of The Asme. 2009. link Times cited: 20 Abstract: General theory of semi-empirical potential methods including… read moreAbstract: General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations. read less USED (low confidence) E.-H. Kim and B.-J. Lee, “Size dependency of melting point of crystalline nano particles and nano wires: A thermodynamic modeling,” Metals and Materials International. 2009. link Times cited: 35 USED (low confidence) A. Gheribi, “Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential,” Materials Chemistry and Physics. 2009. link Times cited: 21 USED (low confidence) J. Luyten, J. Keyzer, P. Wollants, and C. Creemers, “Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 26 USED (low confidence) J. Fang et al., “Single crystal growth via a grain rotation mechanism within amorphous matrix,” Applied Physics Letters. 2008. link Times cited: 4 Abstract: The molecular dynamics simulations were applied to study the… read moreAbstract: The molecular dynamics simulations were applied to study the crystallization of Ag from an amorphous matrix. The results show that the spontaneously crystallized nuclei interact with the amorphous phase, undergoing a rotation and realignment process, promote the crystallization of amorphous phase, and finally form a single crystalline nanostructure. Our results not only provide a system for the theoretical study on the amorphous formation and its function in the crystal growth but also break a path for producing single crystals. read less USED (low confidence) Y. Purohit, S. Jang, D. Irving, C. Padgett, R. Scattergood, and D. Brenner, “Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2008. link Times cited: 26 USED (low confidence) S. Jang, Y. Purohit, D. Irving, C. Padgett, D. Brenner, and R. Scattergood, “Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations,” Acta Materialia. 2008. link Times cited: 32 USED (low confidence) X. Wei, J.-min Zhang, K. Xu, and V. Ji, “Surface effect on the GSF energy of Al,” Applied Surface Science. 2008. link Times cited: 4 USED (low confidence) A. Noreyan, Y. Qi, and V. Stoilov, “Critical shear stresses at aluminum–silicon interfaces,” Acta Materialia. 2008. link Times cited: 39 USED (low confidence) X. Wei, J.-min Zhang, and K. Xu, “Deformation mechanism analysis of fcc metals by GPF,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2008. link Times cited: 7 USED (low confidence) K. Kim, J.-pyoung Ahn, J.-H. Lee, and J.-C. Lee, “High-strength Cu–Zr binary alloy with an ultrafine eutectic microstructure,” Journal of Materials Research. 2008. link Times cited: 12 Abstract: In this study, we synthesized Cu–Zr binary alloys reinforced… read moreAbstract: In this study, we synthesized Cu–Zr binary alloys reinforced with an ultrafine eutectic microstructure. The alloys consisted of alternating layers of a hard superlattice phase and a ductile Cu phase with a very fine interlamellar spacing of ∼60 nm. The superlattice phase enhanced the strength of the alloys while the laminated composite structure helped improve their plasticity, making their mechanical properties comparable to those of the earlier reported high strength alloys. This paper discusses the fundamental microstructural aspects that influence the mechanical properties of these alloys. read less USED (low confidence) Y. Han, G. Lu, B.-J. Lee, and F. Liu, “Flat-surface, step-edge, facet–facet, and facet–step diffusion barriers in growth of a Pb mesa,” Surface Science. 2008. link Times cited: 13 USED (low confidence) D. Irving, C. Padgett, Y. Guo, J. Mintmire, and D. Brenner, “Multiscale Modeling of Metal-Metal Contact Dynamics under High Electromagnetic Stress: Timescales and Mechanisms for Joule Melting of Al-Cu Asperities,” 2008 14th Symposium on Electromagnetic Launch Technology. 2008. link Times cited: 6 Abstract: An analysis and initial results from a multiscale continuum-… read moreAbstract: An analysis and initial results from a multiscale continuum-atomistic simulation of the Joule heating and melting of Cu-Al asperity contacts is presented. An analytic expression is given for the time needed to reach the Al melting point for an asperity as a function of the voltage drop and the asperity contact area. The coupled continuum-atomistic simulations capture the initial stages of the formation of Al-Cu alloys that arises from the solvation of Cu atoms into the Al melt. Implications of these results for understanding contacts in electromagnetic launchers are discussed. read less USED (low confidence) D. Aurongzeb, L. Menon, and B. Ram, “Self-assembly of stepped hollow oxide nanostructures with plasmonic–photonic properties,” Journal of Physics: Condensed Matter. 2008. link Times cited: 1 Abstract: We report the formation of hollow oxide nanostructures by ox… read moreAbstract: We report the formation of hollow oxide nanostructures by oxidation of aluminum nanodots on gold thin film. The nanodots are formed by rapid thermal annealing of the thin film close to its melting point. The heights of the dots can be easily controlled via the initial thickness and temperature. The structure exhibits a phase transition when electrochemically oxidized and forms porous structure with a stepped interior. Despite the high level of disorder, a correlation length can be easily identified from the Fourier transformation of the surface. UV–visible spectroscopy and Fourier transform infrared spectroscopy show a stop gap at 1800 cm−1 showing the potential for photonic material application despite the high level of disorder. read less USED (low confidence) X. Wei, J.-min Zhang, and K. Xu, “Generalized stacking fault energy in FCC metals with MEAM,” Applied Surface Science. 2007. link Times cited: 25 USED (low confidence) J. Luyten, M. Schurmans, C. Creemers, B. B. Bunnik, and G. Kramer, “Construction of Modified Embedded Atom Method potentials for Cu, Pt and Cu-Pt and modelling surface segregation in Cu3Pt alloys,” Surface Science. 2007. link Times cited: 14 USED (low confidence) C. Pao, D. Srolovitz, and H. Zandbergen, “Thermodynamic and kinetic properties of surface dislocations on Au(001) from atomistic simulations,” Physical Review B. 2007. link Times cited: 5 Abstract: We examined the thermodynamic and kinetic properties of surf… read moreAbstract: We examined the thermodynamic and kinetic properties of surface dislocations on the Au 001 surface using atomistic simulations based on a modified embedded atom potential that was optimized for Au surfaces. Two different surface dislocations are obtained, containing five displaced atomic columns type I or three displaced atomic columns type II. Both configurations are more stable than adatoms on the surface and type I is more stable than type II surface dislocation. The energy of the surface containing type I surface dislocations decreases with decreasing dislocation spacing, while that containing type II surface dislocations exhibits a minimum at a particular dislocation spacing. The surface stress of surfaces with type I surface dislocations surprisingly increases with decreasing surface dislocation spacing, while the surface stress decreases with decreasing dislocation spacing on surfaces containing type II surface dislocations. We also calculated the activation energies for surface dislocation migration in directions perpendicular and parallel to the surface dislocation line using a string method. The activation energies of both perpendicular and parallel motions are similar, and therefore a surface dislocation can move both parallel and normal to itself. This has been confirmed experimentally. We also found that type II surface surface dislocation corresponds to a metastable structure through which the type I surface dislocation must pass as it migrates perpendicular to its line direction. read less USED (low confidence) J. Luyten, M. Schurmans, C. Creemers, B. S. Bunnik, and G. J. Kramer, “Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method,” Surface Science. 2007. link Times cited: 10 USED (low confidence) Y. Qi and P. Krajewski, “Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation,” Acta Materialia. 2007. link Times cited: 95 USED (low confidence) M. Timonova, B.-J. Lee, and B. Thijsse, “Sputter erosion of Si(001) using a new silicon MEAM potential and different thermostats,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2007. link Times cited: 32 USED (low confidence) F. Ma and K. Xu, “Dimension-induced structural stability transition: The stable and metastable phases of nanowires,” Solid State Communications. 2006. link Times cited: 7 USED (low confidence) F. Ma and K. Xu, “Size-dependent theoretical tensile strength and other mechanical properties of [001] oriented Au, Ag, and Cu nanowires,” Journal of Materials Research. 2006. link Times cited: 13 Abstract: A uniaxial tensile loading process was simulated on rectangu… read moreAbstract: A uniaxial tensile loading process was simulated on rectangular [001] oriented single-crystal Au, Ag, and Cu nanowires using the modified embedded atom method. The calculated theoretical tensile strength as well as elastic modulus and “yield strength” increases with decreasing wire width almost logarithmically, which is qualitatively consistent with relevant experimental results. According to the present observed linear relationship among these three parameters, we think, the size dependent mechanical behaviors in nanowires may be due to the enhanced attraction between atoms, which is caused by the accumulation of electron charges along wire axial direction. read less USED (low confidence) F. Ma and K. Xu, “Surface induced electron redistribution: A mechanism for mechanical strengthening of Au nanowires,” Scripta Materialia. 2006. link Times cited: 9 USED (low confidence) B.-J. Lee, T.-H. Lee, and S.-J. Kim, “A modified embedded-atom method interatomic potential for the Fe–N system: A comparative study with the Fe–C system,” Acta Materialia. 2006. link Times cited: 72 USED (low confidence) E. H. Megchiche, S. Pérusin, J. Barthelat, and C. Mijoule, “Density functional calculations of the formation and migration enthalpies of monovacancies in Ni: Comparison of local and nonlocal approaches,” Physical Review B. 2006. link Times cited: 45 Abstract: We examine in this work the potential and the functional to … read moreAbstract: We examine in this work the potential and the functional to be used in a density functional theory approach in order to describe correctly the formation and migration energies of monovacancies in nickel. As the formation enthalpy is not well-known experimentally at $0\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, we choose in a first step to determine some structural, magnetic, and elastic properties of the bulk, which are well-established experimentally. The comparison between both approaches, i.e., the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) exchange-correlation functionals is analyzed. We conclude that the contribution of nonlocal GGA terms in order to describe correctly the electronic density is necessary to determine the formation and migration enthalpies and activation energy of monovacancy. The calculated formation ${H}_{v}^{f}$ and migration ${H}_{v}^{m}$ enthalpies differ significantly between both approaches. The overestimation of the LSDA approximation is of $0.25\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ for ${H}_{v}^{f}$ and of $0.23\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ for ${H}_{v}^{m}$ with respect to the GGA one, leading to a gap of $0.48\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ between both methods for the activation energy ${Q}_{1}$. We show that the GGA results are comparable with experimental data if the thermal expansion contribution is taken into account through the lattice parameter variation. Finally, it is shown that the activation energy is nearly independent of the thermal expansion effects; thus we can expect that the curvature of the Arrhenius plot of the diffusion factor near the melting point is essentially due to the contribution of divacancies. read less USED (low confidence) O. N. Bedoya‐Martínez, M. Kaczmarski, and E. R. Hernández, “Melting temperature of fcc metals using empirical potentials,” Journal of Physics: Condensed Matter. 2006. link Times cited: 11 Abstract: In this paper we present calculations of the zero-pressure m… read moreAbstract: In this paper we present calculations of the zero-pressure melting temperature of a series of face-centred cubic (fcc) metals, including Ag, Rh, Cu, Ir, Au, Pt, Pd, Ni, Al and Pd. Our calculations employed the many-body potential due to Cleri and Rosato (1993 Phys. Rev. B 48 22) to model these systems; in the particular case of Pb, we also employed the ‘glue’ model of Lim et al (1992 Surf. Sci. 270 1109). Melting temperatures were obtained by calculating the Gibbs free energy of the solid and liquid phases, and finding the temperature at which they match. A wealth of other data of interest, ranging from enthalpies of fusion to transport properties, is also reported. Our findings indicate that the models considered in this study account reasonably well for the melting temperature of fcc metals, although there is a tendency to underestimate the experimental values. For the cases of Al and Cu we have also calculated the melting line, up to a pressure of 20 GPa in the case of Al and 100 GPa in the case of Cu. read less USED (low confidence) D. Ward, W. Curtin, and Y. Qi, “Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study,” Composites Science and Technology. 2006. link Times cited: 50 USED (low confidence) T. Uchihashi, C. Ohbuchi, S. Tsukamoto, and T. Nakayama, “One-dimensional surface reconstruction as an atomic-scale template for the growth of periodically striped Ag films.,” Physical review letters. 2006. link Times cited: 13 Abstract: The role of the In/Si(111)-(4 x 1)-In surface as an atomic-s… read moreAbstract: The role of the In/Si(111)-(4 x 1)-In surface as an atomic-scale geometrical template for the growth of Ag thin films is clarified by scanning tunneling microscopy and low energy electron diffraction. Low-temperature grown Ag films are found to have stripe structures with a transverse periodicity equal to that of indium chains of the In/Si(111)-(4 x 1)-In. The stripes exhibit a structural transformation at the thickness of 6 monolayers (ML); this relaxation allows the stripes to persist up to a thickness as large as 30 ML (approximately = 7 nm) while maintaining their mean periodicity. We attribute this stability to a coincidental matching of the periodicity and the corrugation amplitude between the Ag film and the substrate, which is realized by periodic insertion of stacking faults into a Ag fcc crystal. read less USED (low confidence) M. Caffio, A. Atrei, U. Bardi, and G. Rovida, “Growth mechanism and structure of nickel deposited on Ag(001),” Surface Science. 2005. link Times cited: 6 USED (low confidence) P. Süle, “Substrate induced enhancement of atomic layer growth on Al(1 1 1): The effect of the mass anisotropy,” Surface Science. 2005. link Times cited: 4 USED (low confidence) B.-J. Lee, B. Wirth, J. Shim, J. Kwon, S. Kwon, and J.-H. Hong, “Modified embedded-atom method interatomic potential for the Fe-Cu alloy system and cascade simulations on pure Fe and Fe-Cu alloys,” Physical Review B. 2005. link Times cited: 55 Abstract: A modified embedded-atom method (MEAM) interatomic potential… read moreAbstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe-Cu binary system has been developed using previously developed MEAM potentials of Fe and Cu. The Fe-Cu potential was determined by fitting to data on the mixing enthalpy and the composition dependencies of the lattice parameters in terminal solid solutions. The potential gives a value of 0.65 eV for the dilute heat of solution and reproduces the increase of lattice parameter of Fe with addition of Cu in good agreement with experiments. The potential was used to investigate the primary irradiation defect formation in pure Fe and Fe-0.5 at. % Cu alloy by a molecular dynamics cascade simulation study with a PKA energy of 2 keV at 573 K. A tendency for self-interstitial atom-Cu binding, the formation of mixed (Fe-Cu) dumbbells and even Cu-Cu dumbbells was observed. Given a positive binding energy between Cu atoms and self-interstitials, Cu transport by an interstitial diffusion mechanism could be proposed to contribute to the formation of Cu-rich precipitates and irradiation-induced embrittlement in nuclear structural steels. read less USED (low confidence) H. Chamati and N. Papanicolaou, “Second-moment interatomic potential for gold and its application to molecular-dynamics simulations,” Journal of Physics: Condensed Matter. 2004. link Times cited: 23 Abstract: We have obtained a new interatomic potential for Au in the f… read moreAbstract: We have obtained a new interatomic potential for Au in the framework of the second-moment approximation to the tight-binding model by fitting the total energy of the metal as a function of the volume computed by first-principles calculations. The scheme was validated by calculating the bulk modulus, elastic constants, vacancy formation energy and relaxed surface energies of Au, which were found to be in fair agreement with experiment. We also have performed molecular-dynamics simulations at various temperatures and we have determined the temperature dependence of the lattice constant, mean-square displacements, as well as the phonon density of states and the phonon dispersion curves of the metal. The agreement with the available experimental data is much better than previous works based on the same approximation. read less USED (low confidence) B.-J. Lee and S. Choi, “Computation of grain boundary energies,” Modelling and Simulation in Materials Science and Engineering. 2004. link Times cited: 43 Abstract: A new method of computing grain boundary energies for arbitr… read moreAbstract: A new method of computing grain boundary energies for arbitrary misorientation and inclination angles has been proposed, based on an atomistic approach (molecular statics) using a semi-empirical atomic potential (2NN MEAM). The procedure was applied to computation of the [110] symmetric tilt boundary energy of pure Al. It is shown that the computed grain boundary energy and especially its misorientation dependence are in good agreement with the information in the experimental literature. The probable sources and amounts of computation error and the applicability to the computation of inter-phase interface boundary energy are also discussed. read less USED (low confidence) Y. K. Kim, “Soft magnetic properties of sub 10 nm NiFe and Co films encapsulated with Ta or Cu,” Physica Status Solidi (a). 2004. link Times cited: 1 Abstract: Magnetic properties of NiFe and Co thin films with thickness… read moreAbstract: Magnetic properties of NiFe and Co thin films with thicknesses ranging from 2.5 to 10 nm have been studied. These films were encapsulated with 5 nm thick Ta or Cu films that have been commonly used for underlayer and capping purposes in magnetic sensors. NiFe samples were anisotropic and exhibited magnetic softness (low coercivity and low magnetostriction). The Cu/Co/Cu samples possessed low saturation magnetostriction of about -2 × 10 -6 for the entire thickness range examined. read less USED (low confidence) G. Wang, Y. Xu, P. Qian, and Y. Su, “ADP potential for the Au-Rh system and its application in element segregation of nanoparticles,” Computational Materials Science. 2021. link Times cited: 6 USED (low confidence) S. A. Etesami and E. Asadi, “Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method,” Journal of Physics and Chemistry of Solids. 2018. link Times cited: 71 USED (low confidence) K. Kang, K. Park, J.-C. Lee, E. Fleury, and B.-J. Lee, “Correlation between plasticity and other materials properties of Cu–Zr bulk metallic glasses: An atomistic simulation study,” Acta Materialia. 2011. link Times cited: 29 USED (low confidence) D. Irving, C. Padgett, Y. Guo, J. Mintmire, and D. Brenner, “Multiscale Modeling of Metal–Metal Contact Dynamics Under High Electromagnetic Stress: Timescales and Mechanisms for Joule Melting of Al–Cu Asperities,” IEEE Transactions on Magnetics. 2009. link Times cited: 0 Abstract: An analysis and initial results from a multiscale continuum-… read moreAbstract: An analysis and initial results from a multiscale continuum-atomistic simulation of the Joule heating and melting of Cu-Al asperity contacts are presented. An analytic expression is given for the time needed to reach the Al melting point for an asperity as a function of the voltage drop and the asperity contact area. The coupled continuum-atomistic simulations capture the initial stages of the formation of Al-Cu alloys, which arises from the solvation of Cu atoms into the Al melt. The implications of these results for understanding contacts in electromagnetic launchers are discussed. read less USED (low confidence) K. Kim, J.-pyoung Ahn, Y. Kim, B.-J. Lee, and J.-C. Lee, “Structural characterization and stress-relaxation behavior of superlattice Cu5Zr,” Scripta Materialia. 2008. link Times cited: 3 USED (low confidence) C. Creemers, S. Helfensteyn, J. Luyten, and M. Schurmans, “Synergy between material, surface science experiments and simulations.” 2007. link Times cited: 3 USED (low confidence) K. Nordlund and R. Averback, “Point Defects in Metals.” 2005. link Times cited: 2 NOT USED (low confidence) D. G. Kizzire et al., “Modified embedded atom method interatomic potential for FCC γ-cerium,” Computational Materials Science. 2023. link Times cited: 0 NOT USED (low confidence) J.-S. Lee, J. Ji, S. Oh, and B.-J. Lee, “A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system,” Computational Materials Science. 2023. link Times cited: 0 NOT USED (low confidence) R. Zhao et al., “Development of a Neuroevolution Machine Learning Potential of Pd-Cu-Ni-P Alloys,” SSRN Electronic Journal. 2023. link Times cited: 2 NOT USED (low confidence) A. D. Backer, S. Bals, and S. V. Aert, “A decade of atom-counting in STEM: From the first results toward reliable 3D atomic models from a single projection.,” Ultramicroscopy. 2023. link Times cited: 2 NOT USED (low confidence) J. Ji and B.-J. Lee, “A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Li–Ni–O ternary system and Li diffusion in lithium-ion battery cathode structure,” Journal of Power Sources. 2022. link Times cited: 2 NOT USED (low confidence) M. Cioni, D. Polino, D. Rapetti, L. Pesce, M. D. Piane, and G. Pavan, “Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments.,” The Journal of chemical physics. 2022. link Times cited: 5 Abstract: Metals are traditionally considered hard matter. However, it… read moreAbstract: Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well below the melting temperature. The innate atomic dynamics of metals is directly related to their bulk and surface properties. Understanding their complex structural dynamics is, thus, important for many applications but is not easy. Here, we report deep-potential molecular dynamics simulations allowing to resolve at an atomic resolution the complex dynamics of various types of copper (Cu) surfaces, used as an example, near the Hüttig (∼1/3 of melting) temperature. The development of deep neural network potential trained on density functional theory calculations provides a dynamically accurate force field that we use to simulate large atomistic models of different Cu surface types. A combination of high-dimensional structural descriptors and unsupervized machine learning allows identifying and tracking all the atomic environments (AEs) emerging in the surfaces at finite temperatures. We can directly observe how AEs that are non-native in a specific (ideal) surface, but that are, instead, typical of other surface types, continuously emerge/disappear in that surface in relevant regimes in dynamic equilibrium with the native ones. Our analyses allow estimating the lifetime of all the AEs populating these Cu surfaces and to reconstruct their dynamic interconversions networks. This reveals the elusive identity of these metal surfaces, which preserve their identity only in part and in part transform into something else under relevant conditions. This also proposes a concept of "statistical identity" for metal surfaces, which is key to understanding their behaviors and properties. read less NOT USED (low confidence) Y. Kim and B.-J. Lee, “Second nearest-neighbor modified embedded atom method interatomic potentials for Na-M−Sn (M = Cu, Mn, Ni) ternary systems,” Computational Materials Science. 2022. link Times cited: 2 NOT USED (low confidence) H. Xiang and W. Guo, “A newly developed interatomic potential of Nb−Al−Ti ternary systems for high-temperature applications,” Acta Mechanica Sinica. 2022. link Times cited: 0 NOT USED (low confidence) X. Chen et al., “Machine learning enhanced empirical potentials for metals and alloys,” Comput. Phys. Commun. 2021. link Times cited: 5 NOT USED (low confidence) S. Oh, J.-S. Kim, C. S. Park, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems,” Computational Materials Science. 2021. link Times cited: 5 NOT USED (low confidence) S. Roy, A. Dutta, and N. Chakraborti, “A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms,” Computational Materials Science. 2021. link Times cited: 13 NOT USED (low confidence) Z. Aitken, V. Sorkin, Z. Yu, S. Chen, Z. Wu, and Y.-W. Zhang, “Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals,” Physical Review B. 2021. link Times cited: 5 NOT USED (low confidence) R. van der Jagt et al., “Synthesis and Structure–Property Relationships of Polyimide Covalent Organic Frameworks for Carbon Dioxide Capture and (Aqueous) Sodium-Ion Batteries,” Chemistry of Materials. 2021. link Times cited: 48 Abstract: Covalent organic frameworks (COFs) are an emerging material … read moreAbstract: Covalent organic frameworks (COFs) are an emerging material family having several potential applications. Their porous framework and redox-active centers enable gas/ion adsorption, allowing them to function as safe, cheap, and tunable electrode materials in next-generation batteries, as well as CO2 adsorption materials for carbon-capture applications. Herein, we develop four polyimide COFs by combining aromatic triamines with aromatic dianhydrides and provide detailed structural and electrochemical characterization. Through density functional theory (DFT) calculations and powder X-ray diffraction, we achieve a detailed structural characterization, where DFT calculations reveal that the imide bonds prefer to form at an angle with one another, breaking the 2D symmetry, which shrinks the pore width and elongates the pore walls. The eclipsed perpendicular stacking is preferable, while sliding of the COF sheets is energetically accessible in a relatively flat energy landscape with a few metastable regions. We investigate the potential use of these COFs in CO2 adsorption and electrochemical applications. The adsorption and electrochemical properties are related to the structural and chemical characteristics of each COF, giving new insights for advanced material designs. For CO2 adsorption specifically, the two best performing COFs originated from the same triamine building block, which—in combination with force-field calculations—revealed unexpected structure–property relationships. Specific geometries provide a useful framework for Na-ion intercalation with retainable capacities and stable cycle life at a relatively high working potential (>1.5 V vs Na/Na+). Although this capacity is low compared to conventional inorganic Li-ion materials, we show as a proof of principle that these COFs are especially promising for sustainable, safe, and stable Na-aqueous batteries due to the combination of their working potentials and their insoluble nature in water. read less NOT USED (low confidence) G.-U. Jeong and B.-J. Lee, “Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system,” Computational Materials Science. 2020. link Times cited: 4 NOT USED (low confidence) J. Wang and B.-J. Lee, “Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems,” Computational Materials Science. 2020. link Times cited: 10 NOT USED (low confidence) S. Oh, D. Seol, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Co-M (M = Ti, V) binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2020. link Times cited: 10 NOT USED (low confidence) J. C. Castro-Palacio et al., “Hollow Gold Nanoparticles Produced by Femtosecond Laser Irradiation.,” The journal of physical chemistry letters. 2020. link Times cited: 13 Abstract: Metallic hollow nanoparticles exhibit interesting optical pr… read moreAbstract: Metallic hollow nanoparticles exhibit interesting optical properties that can be controlled by geometrical parameters. Irradiation with femtosecond laser pulses has emerged recently as a valuable tool for reshaping and size modification of plasmonic metal nanoparticles, thereby enabling the synthesis of nanostructures with unique morphologies. In this letter, we use classical molecular dynamics simulations to investigate the solid-to-hollow conversion of gold nanoparticles upon femtosecond laser irradiation. Here, we suggest an efficient method to produce hollow nanoparticles under certain specific conditions, namely that the particles should be heated to a maximum temperature between 2500 and 3500 K, followed by a fast quenching to room temperature, with cooling rates below 120 ps. Therefore, we advance the experimental conditions to efficiently produce hollow nanoparticles, opening a broad range of possibilities for applications in key areas, such as energy storage and catalysis. read less NOT USED (low confidence) J. Wang, S. Oh, and B.-J. Lee, “Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M = Co, Mo) binary systems,” Computational Materials Science. 2020. link Times cited: 7 NOT USED (low confidence) X. Chen, X. Gao, Y. Zhao, D. Lin, W. Chu, and H. Song, “TensorAlloy: An automatic atomistic neural network program for alloys,” Comput. Phys. Commun. 2020. link Times cited: 10 NOT USED (low confidence) X. Duan, Z. peng Zhang, H. He, and B. Shan, “Development of Interatomic Potentials for FCC Metals Based on Lattice Inversion Method,” Materials Science Forum. 2020. link Times cited: 0 Abstract: Interatomic potential plays an important role in molecular d… read moreAbstract: Interatomic potential plays an important role in molecular dynamics simulation, which determines both the efficiency and accuracy of the simulations. Lattice inversion is a method which can be used to develop interatomic potential from first principle results directly. In present work, a robust potential model based on lattice inversion is proposed. Then the potential model is applied to develop interatomic potentials for eight common FCC metals. The cohesive energy curves calculated using first principle calculations can be well reproduced, which verifies the reliability of the developed potential. Additional physical properties, including equilibrium lattice constant and cohesive energy, elastic constants, are predicted and found reasonable agreement with corresponding first principle results. read less NOT USED (low confidence) F. Yang et al., “Mechanochemical Effects of Adsorbates at Nanoelectromechanical Switch Contacts.,” ACS applied materials & interfaces. 2019. link Times cited: 4 Abstract: Herein, classical molecular dynamics simulations are used to… read moreAbstract: Herein, classical molecular dynamics simulations are used to examine nanoscale adsorbate reactions during the cyclic opening and closing of nanoelectromechanical systems (NEMS) switches. We focus upon how reactions change metal/metal conductive contact area, asperity morphology, and plastic deformation. We specifically consider Pt, which is often used as an electrode material for NEMS switches. The structural evolution of asperity contacts in gaseous environments with molecules which can potentially form tribopolymers is determined by various factors, e.g., contact forces, partial pressure and molecular weight of gas, and the fundamental reaction rates of surface adsorption and adsorbate linkage. The modeled systems exhibit significant changes during the first few cycles, but as the number of contact cycles increases, the system finds a steady-state where the morphologies, Pt/Pt contact area, oligomer chain lengths, amount of Pt transfer between opposing surfaces, and deformation rate stabilize. The stress generated during asperity contact increases the rate of reactions amongst the adsorbates in the contact region. This makes the size of the adsorbate molecules increase, and thus more exposed metal, which implies higher electrical conductance in the closed contact, but more plastic deformation, metal-metal transfer, and mechanical work expended in each contact cycle. read less NOT USED (low confidence) Y. Zuo et al., “A Performance and Cost Assessment of Machine Learning Interatomic Potentials.,” The journal of physical chemistry. A. 2019. link Times cited: 413 Abstract: Machine learning of the quantitative relationship between lo… read moreAbstract: Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of ML-IAPs based on four local environment descriptors --- atom-centered symmetry functions (ACSF), smooth overlap of atomic positions (SOAP), the Spectral Neighbor Analysis Potential (SNAP) bispectrum components, and moment tensors --- using a diverse data set generated using high-throughput density functional theory (DFT) calculations. The data set comprising bcc (Li, Mo) and fcc (Cu, Ni) metals and diamond group IV semiconductors (Si, Ge) is chosen to span a range of crystal structures and bonding. All descriptors studied show excellent performance in predicting energies and forces far surpassing that of classical IAPs, as well as predicting properties such as elastic constants and phonon dispersion curves. We observe a general trade-off between accuracy and the degrees of freedom of each model, and consequently computational cost. We will discuss these trade-offs in the context of model selection for molecular dynamics and other applications. read less NOT USED (low confidence) X.-song Huang, X. Dong, L. Liu, and P. Li, “An improved modified embedded-atom method potential to fit the properties of silicon at high temperature,” Computational Materials Science. 2018. link Times cited: 5 NOT USED (low confidence) G.-U. Jeong, C. S. Park, H.-S. Do, S.-M. Park, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems,” Calphad. 2018. link Times cited: 12 NOT USED (low confidence) J. Harrison, J. Schall, S. Maskey, P. Mikulski, M. T. Knippenberg, and B. Morrow, “Review of force fields and intermolecular potentials used in atomistic computational materials research,” Applied Physics Reviews. 2018. link Times cited: 99 Abstract: Molecular simulation is a powerful computational tool for a … read moreAbstract: Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferability. When selecting a potential energy function for use in molecular simulations, the accuracy, transferability, and computational speed must all be considered. In this focused review, some of the more commonly used potential energy functions for molecular simulations are reviewed with an eye toward presenting their general forms, strengths, and weaknesses.Molecular simulation is a powerful computational tool for a broad range of applications including the examination of materials properties and accelerating drug discovery. At the heart of molecular simulation is the analytic potential energy function. These functions span the range of complexity from very simple functions used to model generic phenomena to complex functions designed to model chemical reactions. The complexity of the mathematical function impacts the computational speed and is typically linked to the accuracy of the results obtained from simulations that utilize the function. One approach to improving accuracy is to simply add more parameters and additional complexity to the analytic function. This approach is typically used in non-reactive force fields where the functional form is not derived from quantum mechanical principles. The form of other types of potentials, such as the bond-order potentials, is based on quantum mechanics and has led to varying levels of accuracy and transferabilit... read less NOT USED (low confidence) X. Duan, B. He, M. Guo, Z. Liu, Y. Wen, and B. Shan, “Lattice inversion modified embedded atom method for FCC metals,” Computational Materials Science. 2018. link Times cited: 8 NOT USED (low confidence) H.-S. Jang, K.-M. Kim, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2018. link Times cited: 23 NOT USED (low confidence) E. Lee, K.-R. Lee, and B.-J. Lee, “An interatomic potential for the Li-Co-O ternary system,” Computational Materials Science. 2018. link Times cited: 16 NOT USED (low confidence) J.-S. Kim, D. Seol, J. Ji, H.-S. Jang, Y. Kim, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 31 NOT USED (low confidence) Y.-K. Kim, H. Kim, W. Jung, and B.-J. Lee, “Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys,” Computational Materials Science. 2017. link Times cited: 24 NOT USED (low confidence) S. K.-M. Lai, Y.-H. Cheng, H.-W. Tang, and K. Ng, “Silver-gold alloy nanoparticles as tunable substrates for systematic control of ion-desorption efficiency and heat transfer in surface-assisted laser desorption/ionization.,” Physical chemistry chemical physics : PCCP. 2017. link Times cited: 6 Abstract: Systematically controlling heat transfer in the surface-assi… read moreAbstract: Systematically controlling heat transfer in the surface-assisted laser desorption/ionization (SALDI) process and thus enhancing the analytical performance of SALDI-MS remains a challenging task. In the current study, by tuning the metal contents of Ag-Au alloy nanoparticle substrates (AgNPs, Ag55Au45NPs, Ag15Au85NPs and AuNPs, ∅: ∼2.0 nm), it was found that both SALDI ion-desorption efficiency and heat transfer can be controlled in a wide range of laser fluence (21.3 mJ cm-2 to 125.9 mJ cm-2). It was discovered that ion detection sensitivity can be enhanced at any laser fluence by tuning up the Ag content of the alloy nanoparticle, whereas the extent of ion fragmentation can be reduced by tuning up the Au content. The enhancement effect of Ag content on ion desorption was found to be attributable to the increase in laser absorption efficiency (at 355 nm) with Ag content. Tuning the laser absorption efficiency by changing the metal composition was also effective in controlling the heat transfer from the NPs to the analytes. The laser-induced heating of Ag-rich alloy NPs could be balanced or even overridden by increasing the Au content of NPs, resulting in the reduction of the fragmentation of analytes. In the correlation of experimental measurement with molecular dynamics simulation, the effect of metal composition on the dynamics of the ion desorption process was also elucidated. Upon increasing the Ag content, it was also found that phase transition temperatures, such as melting, vaporization and phase explosion temperature, of NPs could be reduced. This further enhanced the desorption of analyte ions via phase-transition-driven desorption processes. The significant cooling effect on the analyte ions observed at high laser fluence was also determined to be originated from the phase explosion of the NPs. This study revealed that the development of alloy nanoparticles as SALDI substrates can constitute an effective means for the systematic control of ion-desorption efficiency and the extent of heat transfer, which could potentially enhance the analytical performance of SALDI-MS. read less NOT USED (low confidence) C.-jun Wu, B.-J. Lee, and X. Su, “Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 60 NOT USED (low confidence) K. Kim and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 12 NOT USED (low confidence) W. Choi, Y. Kim, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems,” Computational Materials Science. 2017. link Times cited: 62 NOT USED (low confidence) F. Yang, R. Carpick, and D. Srolovitz, “Mechanisms of Contact, Adhesion, and Failure of Metallic Nanoasperities in the Presence of Adsorbates: Toward Conductive Contact Design.,” ACS nano. 2017. link Times cited: 17 Abstract: The properties of contacting interfaces are strongly affecte… read moreAbstract: The properties of contacting interfaces are strongly affected not only by the bulk and surface properties of contacting materials but also by the ubiquitous presence of adsorbed contaminants. Here, we focus on the properties of single asperity contacts in the presence of adsorbates within a molecular dynamics description of metallic asperity normal contact and a parametric description of adsorbate properties. A platinum-platinum asperity contact is modeled with adsorbed oligomers with variable properties. This system is particularly tailored to the context of nanoelectromechanical system (NEMS) contact switches, but the results are generally relevant to metal-metal asperity contacts in nonpristine conditions. Even though mechanical forces can displace adsorbate out of the contact region, increasing the adsorbate layer thickness and/or adsorbate/metal adhesion makes it more difficult for metal asperity/metal surface contact to occur, thereby lowering the electrical contact conductance. Contact separation is a competition between plastic necking in the asperity or decohesion at the asperity/substrate interface. The mechanism which operates at a lower tensile stress dominates. Necking dominates when the adsorbate/metal adhesion is strong and/or the adsorbate layer thickness is small. In broad terms, necking implies larger asperity deformation and mechanical work, as compared with decohesion. Optimal NEMS switch performance requires substantial contact conductance and minimal asperity deformation; these results indicate that these goals can be achieved by balancing the quantity of adsorbates and their adhesion to the metal surface. read less NOT USED (low confidence) A. Akimov and O. Prezhdo, “Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field.,” Chemical reviews. 2015. link Times cited: 171 NOT USED (low confidence) K. Kim, J. Jeon, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2015. link Times cited: 70 NOT USED (low confidence) X. Duan, B. Zhou, Y. Wen, R. Chen, H. Zhou, and B. Shan, “Lattice inversion modified embedded atom method for bcc transition metals,” Computational Materials Science. 2015. link Times cited: 14 NOT USED (low confidence) X. Duan, B. Zhou, R. Chen, H. Zhou, Y. Wen, and B. Shan, “Development of lattice inversion modified embedded atom method and its applications,” Current Applied Physics. 2014. link Times cited: 11 NOT USED (low confidence) D. Fantauzzi, J. Bandlow, L. Sabo, J. Mueller, A. V. van Duin, and T. Jacob, “Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation.,” Physical chemistry chemical physics : PCCP. 2014. link Times cited: 53 Abstract: ReaxFF force field parameters describing Pt-Pt and Pt-O inte… read moreAbstract: ReaxFF force field parameters describing Pt-Pt and Pt-O interactions have been developed and tested. The Pt-Pt parameters are shown to accurately account for the chemical nature, atomic structures and other materials properties of bulk platinum phases, low and high-index platinum surfaces and nanoclusters. The Pt-O parameters reliably describe bulk platinum oxides, as well as oxygen adsorption and oxide formation on Pt(111) terraces and the {111} and {100} steps connecting them. Good agreement between the force field and both density functional theory (DFT) calculations and experimental observations is demonstrated in the relative surface free energies of high symmetry Pt-O surface phases as a function of the oxygen chemical potential, making ReaxFF an ideal tool for more detailed investigations of more complex Pt-O surface structures. Validation for its application to studies of the kinetics and dynamics of surface oxide formation in the context of either molecular dynamics (MD) or Monte Carlo simulations are provided in part by a two-part investigation of oxygen diffusion on Pt(111), in which nudged elastic band (NEB) calculations and MD simulations are used to characterize diffusion processes and to determine the relevant diffusion coefficients and barriers. Finally, the power of the ReaxFF reactive force field approach in addressing surface structures well beyond the reach of routine DFT calculations is exhibited in a brief proof-of-concept study of oxygen adsorbate displacement within ordered overlayers. read less NOT USED (low confidence) A. Metsue, A. Oudriss, J. Bouhattate, and X. Feaugas, “Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel.,” The Journal of chemical physics. 2014. link Times cited: 35 Abstract: The equilibrium vacancy concentration in nickel was determin… read moreAbstract: The equilibrium vacancy concentration in nickel was determined from ab initio calculations performed with both generalized gradient approximation and local density approximation up to the melting point. We focus the study on the vacancy formation entropy expressed as a sum of a vibration and an electronic contribution, which were determined from the vibration modes and the electronic densities of states. Applying a method based on the quasi-harmonic approximation, the temperature dependence of the defect formation energy and entropy were calculated. We show that the vibrations of the first shell of atoms around the defect are predominant to the vibration formation entropy. On the other hand, the electronic formation entropy is very sensitive to the exchange-correlation potential used for the calculations. Finally, the vacancy concentration is computed at finite temperature with the calculated values for the defect formation energy and entropy. In order to reconcile point-defects concentration obtained with our calculations and experimental data, we conducted complementary calorimetric measurements of the vacancy concentration in the 1073-1273 K temperature range. Close agreement between theory and experiments at high temperature is achieved if the calculations are performed with the generalized gradient approximation and both vibration and electronic contributions to the formation entropy are taken into account. read less NOT USED (low confidence) K. Gilroy, A. Sundar, P. Farzinpour, R. Hughes, and S. Neretina, “Mechanistic study of substrate-based galvanic replacement reactions,” Nano Research. 2014. link Times cited: 33 NOT USED (low confidence) K. C. Jha and M. Tsige, “MOLECULAR MODELING OF THERMAL AND MECHANICAL PROPERTIES OF ELASTOMERS: A REVIEW,” Rubber Chemistry and Technology. 2013. link Times cited: 16 Abstract: ABSTRACT Elastomers have varied applications from adhesives,… read moreAbstract: ABSTRACT Elastomers have varied applications from adhesives, sealants, encapsulants, and coatings to specialty usage in electronics, aviation, optical, and communications industries due to their high structural stability. In addition, more and more biological applications of elastomeric compounds are gaining ground, particularly in mimetic architecture. Modeling and simulation provide tools by which the interactions leading to various structure–property relationships can be explored at the micro level. An understanding of these processes could cut down on the extensive and expensive trial-and-error experiments as well as provide a benchmark for material design. This review article explores the work done by different groups, especially at the molecular level, to model the properties of both thermoplastic and thermoset elastomers. Each presents its own challenges and solutions: from microphase separation to network building and force field parameterization. The results of these modeling efforts along with t... read less NOT USED (low confidence) H. Gao, A. Otero-de-la-Roza, S. Aouadi, E. Johnson, and A. Martini, “An empirical model for silver tantalate,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 13 Abstract: A set of parameters for the modified embedded atom method (M… read moreAbstract: A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy and equation of state for the ternary AgTaO3. Finally, thermal expansion was predicted by a molecular dynamics (MD) simulation using the newly developed potential and compared directly to experimental values. The agreement with known experimental data for AgTaO3 is satisfactory, and confirms that the new empirical model is a good starting point for further MD studies. read less NOT USED (low confidence) Y. Zhen and C. Chu, “A deformation-fluctuation hybrid method for fast evaluation of elastic constants with many-body potentials,” Comput. Phys. Commun. 2012. link Times cited: 18 NOT USED (low confidence) F.-yang Tian, N. Chen, J. Shen, and L. Vitos, “A novel potential: the interlayer potential for the fcc (111) plane family,” Journal of Physics: Condensed Matter. 2012. link Times cited: 3 Abstract: We propose a novel interlayer potential, which is different … read moreAbstract: We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen–Möbius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (γsf) and the surface energy (γs) of five metals: Al, Ni, Cu, Ag and Au. The predicted γsf and γs values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals. read less NOT USED (low confidence) D. Miracle, G. Wilks, A. Dahlman, and J. Dahlman, “The Strength of Chemical Bonds in Solids and Liquids (Preprint).” 2011. link Times cited: 13 NOT USED (low confidence) G. Grochola, S. Russo, and I. Snook, “A modified embedded atom method interatomic potential for alloy SiGe,” Chemical Physics Letters. 2010. link Times cited: 5 NOT USED (low confidence) 洪 及川, “単相金属・合金の高温クリープ挙動：その理解と問題点 その 2.” 2010. link Times cited: 0 NOT USED (low confidence) I. Sa and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Fe-Nb and Fe-Ti binary systems,” Scripta Materialia. 2008. link Times cited: 48 NOT USED (low confidence) H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems,” Acta Materialia. 2008. link Times cited: 121 NOT USED (low confidence) E.-H. Kim, Y.-H. Shin, and B.-J. Lee, “A modified embedded-atom method interatomic potential for Germanium,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2008. link Times cited: 86 NOT USED (low confidence) S. Olivier, R. Conte, and A. Fortunelli, “Derivation of an empirical potential for gold with angular corrections,” Physical Review B. 2008. link Times cited: 13 Abstract: From a detailed analysis of density-functional calculations … read moreAbstract: From a detailed analysis of density-functional calculations on gold model clusters and surfaces, an empirical potential for gold, which includes angular corrections, is derived. This potential introduces higher-order nonlinear terms (specifically, the product dipole-quadrupole) that do not seem to have been previously used, but that are necessary to describe directionality effects in the gold-gold interaction. Preliminary tests show that the proposed empirical potential possesses novel features with respect to the existing ones, such as a strong tendency of small Au clusters toward cage configurations, and represents a good starting point for future investigations. read less NOT USED (low confidence) J. Li, Y. Kong, H. B. Guo, S. Liang, and B. Liu, “Proposed power-function N-body potential for the fcc structured metals Ag, Au, Cu, Ni, Pd, and Pt,” Physical Review B. 2007. link Times cited: 9 Abstract: We propose, for the fcc structured Ag, Au, Cu, Ni, Pd, and P… read moreAbstract: We propose, for the fcc structured Ag, Au, Cu, Ni, Pd, and Pt metals, an N-body potential with a simple power-function form, which significantly simplifies the fitting procedure and computation. The proposed potentials are able to correctly reproduce the lattice constants, cohesion energies, elastic constants, relative stabilities of different structures, formation energies of vacancy, and surface energies. In addition, the thermal properties, such as melting points and heat capacities, etc., are also satisfactorily determined from the proposed potentials. Moreover, the proposed potential is applied to calculate the trigonal and tetragonal paths between the fcc and bcc structures, and the calculated paths match well with those obtained from the first principles calculations. read less NOT USED (low confidence) Y.-M. Kim and B.-J. Lee, “A semi-empirical interatomic potential for the Cu-Ti binary system,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2007. link Times cited: 13 NOT USED (low confidence) A. C. e Silva et al., “Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2007. link Times cited: 49 NOT USED (low confidence) M. Aoki, D. Nguyen-Manh, D. Pettifor, and V. Vítek, “Atom-based bond-order potentials for modelling mechanical properties of metals,” Progress in Materials Science. 2007. link Times cited: 52 NOT USED (low confidence) Y.-M. Kim, B.-J. Lee, and M. Baskes, “Modified embedded-atom method interatomic potentials for Ti and Zr,” Physical Review B. 2006. link Times cited: 193 Abstract: Semiempirical interatomic potentials for hcp elements, Ti an… read moreAbstract: Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified embedded-atom method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems. read less NOT USED (low confidence) Y.-M. Kim and B.-J. Lee, “A modified embedded-atom method interatomic potential for the Cu–Zr system,” Journal of Materials Research. 2004. link Times cited: 65 NOT USED (low confidence) “References,” Dislocation Mechanism-Based Crystal Plasticity. 2019. link Times cited: 0 NOT USED (low confidence) M. Bahadori, S. Rasouli, and M. Ghatee, “Optimally parameterized interionic potential function for liquid alkali metals,” Journal of Molecular Liquids. 2012. link Times cited: 0 NOT USED (low confidence) Y.-M. Kim, Y.-H. Shin, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Mn and the Fe–Mn system,” Acta Materialia. 2009. link Times cited: 64 NOT USED (low confidence) J. Li, X. Dai, S. Liang, K. Tai, Y. Kong, and B. Liu, “Interatomic potentials of the binary transition metal systems and some applications in materials physics,” Physics Reports. 2008. link Times cited: 110 NOT USED (high confidence) J. Wang, H. Kwon, H. S. Kim, and B. Lee, “A neural network model for high entropy alloy design,” npj Computational Materials. 2023. link Times cited: 1 NOT USED (high confidence) J. Kloppenburg, L. Pártay, H. J’onsson, and M. A. Caro, “A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles.,” The Journal of chemical physics. 2023. link Times cited: 6 Abstract: A Gaussian approximation machine learning interatomic potent… read moreAbstract: A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on density-functional theory (DFT) data computed for bulk, surfaces, and nanostructured platinum, in particular nanoparticles. Across the range of tested properties, which include bulk elasticity, surface energetics, and nanoparticle stability, this potential shows excellent transferability and agreement with DFT, providing state-of-the-art accuracy at a low computational cost. We showcase the possibilities for modeling of Pt systems enabled by this potential with two examples: the pressure-temperature phase diagram of Pt calculated using nested sampling and a study of the spontaneous crystallization of a large Pt nanoparticle based on classical dynamics simulations over several nanoseconds. read less NOT USED (high confidence) P. Nieves, S. Arapan, S. H. Zhang, A. P. Kadzielawa, R. F. Zhang, and D. Legut, “Automated calculations of exchange magnetostriction,” Computational Materials Science. 2022. link Times cited: 0 NOT USED (high confidence) K. Jurkiewicz, M. Kamiński, A. Bródka, and A. Burian, “Atomistic origin of nano-silver paracrystalline structure: molecular dynamics and x-ray diffraction studies,” Journal of Physics: Condensed Matter. 2022. link Times cited: 0 Abstract: Classical molecular dynamics (MD) and x-ray diffraction (XRD… read moreAbstract: Classical molecular dynamics (MD) and x-ray diffraction (XRD) have been used to establish the origin of the paracrystalline structure of silver nanoparticles at the atomic scale. Models based on the face-centred cubic structure have been computer generated and their atomic arrangements have been optimized by the MD with the embedded-atom model (EAM) potential and its modified version (MEAM). The simulation results are compared with the experimental XRD data in reciprocal and real spaces, i.e. the structure factor and the pair distribution function. The applied approach returns the structural models, defined by the Cartesian coordinates of the constituent atoms. It has been found that most of the structural features of Ag nanoparticles are better reproduced by the MEAM. The presence of vacancy defects in the structure of the Ag nanoparticles has been considered and the average concentration of vacancies is estimated to be 3 at.%. The average nearest-neighbour Ag–Ag distances and the coordination numbers are determined and compared with the values predicted for the bulk Ag, demonstrating a different degree of structural disorder on the surface and in the core, compared to the bulk crystalline counterpart. It has been shown that the paracrystalline structure of the Ag nanoparticles has origin in the surface disorder and the disorder generated by the presence of the vacancy defects. Both sources lead to network distortion that propagates proportionally to the square root of the interatomic distances. read less NOT USED (high confidence) W. Ko, J. S. Lee, and D.-H. Kim, “Atomistic simulations of Ag–Cu–Sn alloys based on a new modified embedded-atom method interatomic potential,” Journal of Materials Research. 2021. link Times cited: 3 Abstract: An interatomic potential for the ternary Ag–Cu–Sn system, an… read moreAbstract: An interatomic potential for the ternary Ag–Cu–Sn system, an important material system related to the applications of lead-free solders, is developed on the basis of the second nearest-neighbor modified embedded-atom-method formalism. Potential parameters for the ternary and related binary systems are determined based on the recently improved unary description of pure Sn and the present improvements to the unary descriptions of pure Ag and Cu. To ensure the sufficient performance of atomistic simulations in various applications, the optimization of potential parameters is conducted based on the force-matching method that utilizes density functional theory predictions of energies and forces on various atomic configurations. We validate that the developed interatomic potential exhibits sufficient accuracy and transferability to various physical properties of pure metals, intermetallic compounds, solid solutions, and liquid solutions. The proposed interatomic potential can be straightforwardly used in future studies to investigate atomic-scale phenomena in soldering applications. read less NOT USED (high confidence) C. Canbay and S. Kazanç, “Fe Elementinin Kristal ve Camsı Faza Dönüşümünün Hidrostatik Basınç Altında İncelenmesi: Moleküler Dinamik Benzetim Çalışması.” 2021. link Times cited: 0 NOT USED (high confidence) I. M. P. Espinosa, T. Jacobs, and A. Martini, “Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms.,” Journal of chemical theory and computation. 2021. link Times cited: 7 Abstract: Understanding the size- and shape-dependent properties of pl… read moreAbstract: Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials with the purpose of accurately modeling faceted platinum nanoparticles using molecular dynamics simulation. First, the potentials were evaluated by computing bulk and surface properties-surface energy, lattice constant, stiffness constants, and the equation of state-and comparing these to prior experimental measurements and quantum mechanics calculations. Then, the potentials were assessed in terms of the stability of cubic and icosahedral nanoparticles with faces in the {100} and {111} planes, respectively. Although none of the force fields predicts all the evaluated properties with perfect accuracy, one potential-the embedded atom method formalism with a specific parameter set-was identified as best able to model platinum in both bulk and nanoparticle forms. read less NOT USED (high confidence) S. Kazanç and C. Canbay, “Fe elementindeki αγδ Katı-Katı Faz Geçişlerinin Moleküler Dinamik Benzetimi ile İncelenmesi,” Fırat Üniversitesi Mühendislik Bilimleri Dergisi. 2021. link Times cited: 0 Abstract: When the phase diagram of the element Fe is examined, it is … read moreAbstract: When the phase diagram of the element Fe is examined, it is seen that it has different crystal structures at different temperatures below its melting temperature. In this study, the solid-solid phase transformations occurring at different temperatures in the Fe model system consisting of 4000 atoms were investigated using molecular dynamic simulation method. The Embedded Atom Method(EAM), which includes many body interactions, was used to calculate interactions between atoms. For the element Fe, the α, γ and δ phases formed below the melting temperature and the transformation temperatures for these phases were determined and the results were compared with the experimental values. Radial distribution function, changes in thermodynamic quantities and Ackland-Jones analysis method were used in the structural analysis of the model system. read less NOT USED (high confidence) J.-K. Lee and B.-J. Lee, “The Origin of Activation of Non-basal Slip in Mg-Ce Dilute Alloy: An Atomistic Simulation Study,” Metallurgical and Materials Transactions A. 2021. link Times cited: 9 NOT USED (high confidence) J. Kundu, A. Chakraborty, and S. Kundu, “Bonding pressure effects on characteristics of microstructure, mechanical properties, and mass diffusivity of Ti-6Al-4V and TiAlNb diffusion-bonded joints,” Welding in the World. 2020. link Times cited: 3 NOT USED (high confidence) C. Yang et al., “Overcoming immiscibility toward bimetallic catalyst library,” Science Advances. 2020. link Times cited: 81 Abstract: A general nonequilibrium synthesis strategy is reported to a… read moreAbstract: A general nonequilibrium synthesis strategy is reported to address the bimetallic immiscibility challenge for catalysis. Bimetallics are emerging as important materials that often exhibit distinct chemical properties from monometallics. However, there is limited access to homogeneously alloyed bimetallics because of the thermodynamic immiscibility of the constituent elements. Overcoming the inherent immiscibility in bimetallic systems would create a bimetallic library with unique properties. Here, we present a nonequilibrium synthesis strategy to address the immiscibility challenge in bimetallics. As a proof of concept, we synthesize a broad range of homogeneously alloyed Cu-based bimetallic nanoparticles regardless of the thermodynamic immiscibility. The nonequilibrated bimetallic nanoparticles are further investigated as electrocatalysts for carbon monoxide reduction at commercially relevant current densities (>100 mA cm−2), in which Cu0.9Ni0.1 shows the highest multicarbon product Faradaic efficiency of ~76% with a current density of ~93 mA cm−2. The ability to overcome thermodynamic immiscibility in multimetallic synthesis offers freedom to design and synthesize new functional nanomaterials with desired chemical compositions and catalytic properties. read less NOT USED (high confidence) Y. Dou, Y. Liu, B. Huddleston, Y. Hammi, and M. Horstemeyer, “A molecular dynamics study of effects of crystal orientation, size scale, and strain rate on penetration mechanisms of monocrystalline copper subjected to impact from a nickel penetrator at very high strain rates,” Acta Mechanica. 2020. link Times cited: 0 NOT USED (high confidence) Y. Dou, Y. Liu, B. Huddleston, Y. Hammi, and M. Horstemeyer, “A molecular dynamics study of effects of crystal orientation, size scale, and strain rate on penetration mechanisms of monocrystalline copper subjected to impact from a nickel penetrator at very high strain rates,” Acta Mechanica. 2020. link Times cited: 6 NOT USED (high confidence) S.-J. Sun, S. Ju, C.-C. Yang, K.-C. Chang, and I.-J. Lee, “Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation,” Scientific Reports. 2020. link Times cited: 6 NOT USED (high confidence) S. Kavousi, B. R. Novak, M. Baskes, M. A. Zaeem, and D. Moldovan, “Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 21 Abstract: We developed new interatomic potentials, based on the second… read moreAbstract: We developed new interatomic potentials, based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system. These potentials were fit to melting points, latent heats, the binary phase diagrams for the Ti rich and Ni rich regions, and the liquid phase enthalpy of mixing for binary alloys, therefore they are particularly suited for calculations of crystal-melt (CM) interface thermodynamic and transport properties. The accuracy of the potentials for pure Ti and pure Ni were tested against both 0 K and high temperature properties by comparing various properties obtained from experiments or density functional theory calculations including structural properties, elastic constants, point-defect properties, surface energies, temperatures and enthalpies of phase transformations, and diffusivity and viscosity in the liquid phase. The fitted binary potential for Ti–Ni was also tested against various non-fitted properties at 0 K and high temperatures including lattice parameters, formation energies of different intermetallic compounds, and the temperature dependence of liquid density at various concentrations. The CM interfacial free energies obtained from simulations, based on the newly developed Ti–Ni potential, show that the bcc alloys tend to have smaller anisotropy compared with fcc alloys which is consistent with the finding from the previous studies comparing single component bcc and fcc materials. Moreover, the interfacial free energy and its anisotropy for Ti-2 atom% Ni were also used to parameterize a 2D phase field (PF) model utilized in solidification simulations. The PF simulation predictions of microstructure development during solidification are in good agreement with a geometric model for dendrite primary arm spacing. read less NOT USED (high confidence) V. Beloshapka, O. Melnyk, V. Soolshenko, and S. Poltoratski, “Nickel Nanowires Based on Icosahedral Structure,” METALLOFIZIKA I NOVEISHIE TEKHNOLOGII. 2019. link Times cited: 1 NOT USED (high confidence) M. Zacate, “Modified embedded-atom method potential for cadmium,” Hyperfine Interactions. 2019. link Times cited: 0 NOT USED (high confidence) L. Lang et al., “Development of a Ni–Mo interatomic potential for irradiation simulation,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 5 Abstract: An interatomic potential for the Ni–Mo binary alloy focusing… read moreAbstract: An interatomic potential for the Ni–Mo binary alloy focusing on irradiation has been constructed with the modified analysis embedded atom method. The newly developed interatomic (Ni–Ni and Mo–Mo) potentials and the Ni–Mo cross-interactions are fitted to the ab initio results and experimental data, including defect energies, formation energies of three stable phases. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. Those properties beyond the fitting ranges are also well predicted, demonstrating its excellent transferability. The advantages and certain weaknesses of the new potential are also discussed in detail compared with other existing potentials. The potential is expected to be especially suitable for irradiation simulations of Ni–Mo alloys. read less NOT USED (high confidence) Z. Aitken, V. Sorkin, and Y.-W. Zhang, “Atomistic modeling of nanoscale plasticity in high-entropy alloys,” Journal of Materials Research. 2019. link Times cited: 32 Abstract: Lattice structures, defect structures, and deformation mecha… read moreAbstract: Lattice structures, defect structures, and deformation mechanisms of high-entropy alloys (HEAs) have been studied using atomistic simulations to explain their remarkable mechanical properties. These atomistic simulation techniques, such as first-principles calculations and molecular dynamics allow atomistic-level resolution of structure, defect configuration, and energetics. Following the structure–property paradigm, such understandings can be useful for guiding the design of high-performance HEAs. Although there have been a number of atomistic studies on HEAs, there is no comprehensive review on the state-of-the-art techniques and results of atomistic simulations of HEAs. This article is intended to fill the gap, providing an overview of the state-of-the-art atomistic simulations on HEAs. In particular, we discuss how atomistic simulations can elucidate the nanoscale mechanisms of plasticity underlying the outstanding properties of HEAs, and further present a list of interesting problems for forthcoming atomistic simulations of HEAs. read less NOT USED (high confidence) P. Martin, P. Zhang, P. M. Rodger, and E. Valsami-Jones, “Simulations of morphological transformation in silver nanoparticles as a tool for assessing their reactivity and potential toxicity,” NanoImpact. 2019. link Times cited: 9 NOT USED (high confidence) G. Almyras, D. Sangiovanni, and K. Sarakinos, “Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System,” Materials. 2019. link Times cited: 21 Abstract: We present a modified embedded atom method (MEAM) semi-empir… read moreAbstract: We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1−xAlxN (0 ≤ x ≤ 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model’s predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ≈40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1−xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures. read less NOT USED (high confidence) P. Spiering, M. Wijzenbroek, and M. Somers, “An improved static corrugation model.,” The Journal of chemical physics. 2018. link Times cited: 10 Abstract: Accurately describing surface temperature effects for the di… read moreAbstract: Accurately describing surface temperature effects for the dissociation of H2 on Cu(111) remains challenging. While Ab initio Molecular Dynamics (AIMD), the current state-of-the-art method for modelling such systems, can produce accurate results, it is computationally very expensive to use for extensive testing of, for example, density functionals. A chemically accurate static corrugation model for H2 and D2 on Cu(111) dissociation was made by introducing effective three-body interactions as well as an H2-bond dependence and fitting the model to density functional theory energies for 15 113 different configurations. Reaction probabilities and rovibrational (in)elastic scattering probabilities were computed and compared to experiments and other calculations. Theoretical and experimental results are in good agreement, except for the reaction of (v = 0, J = 0) H2 where both AIMD and the newly developed static corrugation model, both based on the same underlying density functional, predict a similar deviation from the experiment. read less NOT USED (high confidence) Z. Chen et al., “Interatomic Potential in the Nonequilibrium Warm Dense Matter Regime.,” Physical review letters. 2018. link Times cited: 18 Abstract: We present a new measurement of lattice disassembly times in… read moreAbstract: We present a new measurement of lattice disassembly times in femtosecond-laser-heated polycrystalline Au nanofoils. The results are compared with molecular dynamics simulations incorporating a highly optimized, embedded-atom-method interatomic potential. For absorbed energy densities of 0.9-4.3 MJ/kg, the agreement between the experiment and simulation reveals a single-crystal-like behavior of homogeneous melting and corroborates the applicability of the interatomic potential in the nonequilibrium warm dense matter regime. For energy densities below 0.9 MJ/kg, the measurement is consistent with nanocrystal behavior where melting is initiated at the grain boundaries. read less NOT USED (high confidence) G. Bonny et al., “Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 9 Abstract: In this paper, we present a new quaternary interatomic poten… read moreAbstract: In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes. We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs. read less NOT USED (high confidence) D. L. Mafra et al., “Ambient-pressure CVD of graphene on low-index Ni surfaces using methane: A combined experimental and first-principles study,” Physical Review Materials. 2018. link Times cited: 15 Abstract: Daniela L. Mafra,1 Jimena A. Olmos-Asar,2,3,* Fabio R. Negre… read moreAbstract: Daniela L. Mafra,1 Jimena A. Olmos-Asar,2,3,* Fabio R. Negreiros,2,3,† Alfonso Reina,4 Ki Kang Kim,5 Mildred S. Dresselhaus,1,6 Jing Kong,1 Gary J. Mankey,7,8 and Paulo T. Araujo7,8,9,‡ 1Department of Electrical Engineering and Computer Sciences, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 2Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 SP, Brazil 3INFIQC, CONICET, Departamento de Química Teórcia y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, X5000HUA, Argentina 4Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 5Department of Energy and Materials Engineering, Dongguk University-Seoul, Seoul, 04620, Republic of Korea 6Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA 7Department of Physics and Astronomy, The University of Alabama, Tuscaloosa, Alabama 35487, USA 8Center for Materials for Information Technology (MINT Center), The University of Alabama, Tuscaloosa, Alabama 35401, USA 9Natural Sciences Institute, Graduate Program in Physics Federal University of Para, Belem, PA 66075-110, Brazil read less NOT USED (high confidence) V. Zubkov, A. Isoyan, and A. Zubkova, “The Use of the Embedded-Atom Method in Statistical Thermodynamics of Metals,” Physics of Metals and Metallography. 2018. link Times cited: 0 NOT USED (high confidence) H. Hao and D. Lau, “Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites,” Advanced Theory and Simulations. 2018. link Times cited: 8 Abstract: The interfacial structure directly affects the intrinsic res… read moreAbstract: The interfacial structure directly affects the intrinsic residual stress caused by the interfacial lattice mismatch in layered metallic composites. This stress plays a dominant role in the mechanical, optical, magnetic, and thermal properties of nanocomposites. Here, the interfacial structure evolution and atomistic origin of intrinsic residual stress are figured out through the in situ characterization of atom arrangement and rearrangement in layered metallic nanocomposites with different interfacial misfit by using an atomistic approach. It is found that with the increment of the interfacial misfit, the interface roughens while the intrinsic residual stress increases and then reduces. The film structure dominates the evolution of interfacial structure and intrinsic residual stress when the interfacial misfit is low, whereas the effect of substrate structure on the interface and the stress is as important as the film structure with the increase of the interfacial misfit. The work demonstrates how the film structures affect the interfacial structure and intrinsic stress in layered metallic nanocomposites. Both the film and substrate structures should be taken into consideration to design layered composites with excellent properties. read less NOT USED (high confidence) L. N. Abdulkadir, K. Abou-El-Hossein, A. I. Jumare, M. Liman, T. A. Olaniyan, and P. B. Odedeyi, “Review of molecular dynamics/experimental study of diamond-silicon behavior in nanoscale machining,” The International Journal of Advanced Manufacturing Technology. 2018. link Times cited: 38 NOT USED (high confidence) L. N. Abdulkadir, K. Abou-El-Hossein, A. I. Jumare, M. Liman, T. A. Olaniyan, and P. B. Odedeyi, “Review of molecular dynamics/experimental study of diamond-silicon behavior in nanoscale machining,” The International Journal of Advanced Manufacturing Technology. 2018. link Times cited: 0 NOT USED (high confidence) M. Tschopp, B. Rinderspacher, S. Nouranian, M. Baskes, S. Gwaltney, and M. Horstemeyer, “Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons,” ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering. 2018. link Times cited: 8 NOT USED (high confidence) S. Sun, B. Ramachandran, and C. Wick, “Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model,” Journal of Physics: Condensed Matter. 2018. link Times cited: 11 Abstract: New interatomic potentials for pure Ti and Al, and binary Ti… read moreAbstract: New interatomic potentials for pure Ti and Al, and binary TiAl were developed utilizing the second nearest neighbour modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This was carried out using a newly developed optimization procedure that combined the simple minimization of a fitness function with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties, and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl’s surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface. read less NOT USED (high confidence) S. Mahmoud, M. Trochet, Ó. Restrepo, and N. Mousseau, “Study of point defects diffusion in nickel using kinetic activation-relaxation technique,” Acta Materialia. 2018. link Times cited: 21 NOT USED (high confidence) W. Choi, Y. Jo, S. Sohn, S. Lee, and B.-J. Lee, “Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study,” npj Computational Materials. 2018. link Times cited: 436 NOT USED (high confidence) M. Muralles, D. Choi, and B. Lee, “A comparative study of mechanical properties of Ni <001> nanowires from atomistic calculations,” Journal of Mechanical Science and Technology. 2017. link Times cited: 3 NOT USED (high confidence) A. Mahata, M. A. Zaeem, and M. Baskes, “Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 65 Abstract: Homogeneous nucleation from aluminum (Al) melt was investiga… read moreAbstract: Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, and solid-state grain growth regimes. The main crystalline phase was identified as face-centered cubic, but a hexagonal close-packed (hcp) and an amorphous solid phase were also detected. The hcp phase was created due to the formation of stacking faults during solidification of Al melt. By slowing down the cooling rate, the volume fraction of hcp and amorphous phases decreased. After the box was completely solid, grain growth was simulated and the grain growth exponent was determined for different annealing temperatures. read less NOT USED (high confidence) E. Lee, K.-R. Lee, and B.-J. Lee, “Interatomic Potential of Li–Mn–O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li1–xMn2O4,” Journal of Physical Chemistry C. 2017. link Times cited: 12 Abstract: An interatomic potential of the Li–Mn–O ternary system has b… read moreAbstract: An interatomic potential of the Li–Mn–O ternary system has been developed on the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) formalism combined with a charge equilibration (Qeq) concept. The potential reproduces fundamental physical properties (structural, elastic, thermodynamic and migration properties) of various compounds well, including lithium oxides, manganese oxides, and lithium manganese ternary oxides. Through molecular dynamics (MD) simulations using the developed potential, lithium diffusion properties (activation energy for lithium migration and diffusion coefficient) in spinel Li1–xMn2O4 are also reproduced in good agreement with experiments. We have found that the effect of the lithium vacancy concentration is marginal on the activation energy for lithium diffusion in the Li1–xMn2O4 cathode, but it is significant in the lithium diffusion coefficient. The potential can be further utilized for atomistic simulations of various materials phenomena (phase transit... read less NOT USED (high confidence) A. Antony et al., “Charge optimized many body (COMB) potentials for Pt and Au,” Journal of Physics: Condensed Matter. 2017. link Times cited: 12 Abstract: Interatomic potentials for Pt and Au are developed within th… read moreAbstract: Interatomic potentials for Pt and Au are developed within the third generation charge optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase order, lattice constants, and elastic constants of Pt and Au systems as experimentally measured or calculated by density functional theory. We also fit defect formation energies, surface energies and stacking fault energies for Pt and Au metals. The resulting potentials are used to map a 2D contour of the gamma surface and simulate the tensile test of 16-grain polycrystalline Pt and Au structures at 300 K. The stress–strain behaviour is investigated and the primary slip systems {1 1 1}〈1 1¯ 0〉 are identified. In addition, we perform high temperature (1800 K for Au and 2300 K for Pt) molecular dynamics simulations of 30 nm Pt and Au truncated octahedron nanoparticles and examine morphological changes of each particle. We further calculate the activation energy barrier for surface diffusion during simulations of several nanoseconds and report energies of 0.62±0.16 eV for Pt and 1.44±0.06 eV for Au. This initial parameterization and application of the Pt and Au potentials demonstrates a starting point for the extension of these potentials to multicomponent systems within the COMB3 framework. read less NOT USED (high confidence) Y.-hua Zhou, R. Smith, S. Kenny, and A. L. Lloyd, “Development of an empirical interatomic potential for the Ag–Ti system,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 5 NOT USED (high confidence) W. Dong, L. Wang, and Z. Chen, “Effects of Vanadium Intergranular Segregation at FCC/L12 Interfaces in Ni-Al-V Alloys,” Journal of Phase Equilibria and Diffusion. 2017. link Times cited: 3 NOT USED (high confidence) K. Schouteden, B. Amin-ahmadi, Z. Li, D. Muzychenko, D. Schryvers, and C. V. Haesendonck, “Electronically decoupled stacking fault tetrahedra embedded in Au(111) films,” Nature Communications. 2016. link Times cited: 12 NOT USED (high confidence) M. Zacate, “Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method,” Hyperfine Interactions. 2016. link Times cited: 1 NOT USED (high confidence) B. Narayanan et al., “Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization,” Journal of Physical Chemistry C. 2016. link Times cited: 23 Abstract: Zirconium nitride (ZrN) exhibits exceptional mechanical, che… read moreAbstract: Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, and nuclear breeder reactors. Despite its broad usability, an atomic scale understanding of the superior performance of ZrN, and its response to external stimuli, for example, temperature, applied strain, and so on, is not well understood. This is mainly due to the lack of interatomic potential models that accurately describe the interactions between Zr and N atoms. To address this challenge, we develop a modified embedded atom method (MEAM) interatomic potential for the Zr–N binary system by training against formation enthalpies, lattice parameters, elastic properties, and surface energies of ZrN (and, in some cases, also Zr3N4) obtained from density functional theory (DFT) calculations. The best set of MEAM parameters are determined by employing a multiobj... read less NOT USED (high confidence) K. Tong, F. Ye, M. Gao, M. Lei, and C. Zhang, “Interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbor modified embedded-atom method,” Molecular Simulation. 2016. link Times cited: 7 Abstract: The interatomic potential for Fe–Cr–Ni–N system based on the… read moreAbstract: The interatomic potential for Fe–Cr–Ni–N system based on the second nearest-neighbour modified embedded-atom method has been developed in this work. The potential is based on those for the corresponding lower order systems. The potential parameters for the binary systems, Cr–N, Ni–N, Ni–Fe and Ni–Cr, were determined by fitting the lattice constants, elastic properties, heat of solution and defect binding energies. The potential parameters for the ternary systems were calculated based on the corresponding binary systems. Then, all of them were applied to the quaternary system Fe–Cr–Ni–N to confirm their validity by a simulation of the lattice constants of AISI 316 austenitic stainless steel with a range of nitrogen content. The results were in good agreement with the previous observations and calculations. read less NOT USED (high confidence) B. Narayanan et al., “Describing the Diverse Geometries of Gold from Nanoclusters to Bulk—A First-Principles-Based Hybrid Bond-Order Potential,” Journal of Physical Chemistry C. 2015. link Times cited: 27 Abstract: Molecular dynamics simulations using empirical force fields … read moreAbstract: Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long time scale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This approach is thwarted by the failure of currently available EFFs in describing the size-dependent dimensionality and diverse geometries exhibited by Au clusters (e.g., planar structures, hollow cages, tubes, pyramids, space-filled structures). Here, we mitigate this issue by introducing a new hybrid bond-order potential (HyBOP), which accounts for (a) short-range interactions via Tersoff-type BOP terms that accurately treat bond directionality and (b) long-range dispersion effects by a scaled Lennard–Jones term whose contribution depends on the local atomic density. We optimized the independent parameters for our HyBOP using a global optimization scheme driven by genetic algorithms. Moreover, to ensure good transferability of these parameters across different length sca... read less NOT USED (high confidence) R. Grenier, Q. To, M. P. de Lara-Castells, and C. Léonard, “Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar-Au Potentials for Molecular Dynamics Simulations.,” The journal of physical chemistry. A. 2015. link Times cited: 17 Abstract: Global potentials for the interaction between the Ar atom an… read moreAbstract: Global potentials for the interaction between the Ar atom and gold surfaces are investigated and Ar-Au pair potentials suitable for molecular dynamics simulations are derived. Using a periodic plane-wave representation of the electronic wave function, the nonlocal van-der-Waals vdW-DF2 and vdW-OptB86 approaches have been proved to describe better the interaction. These global interaction potentials have been decomposed to produce pair potentials. Then, the pair potentials have been compared with those derived by combining the dispersionless density functional dlDF for the repulsive part with an effective pairwise dispersion interaction. These repulsive potentials have been obtained from the decomposition of the repulsive interaction between the Ar atom and the Au2 and Au4 clusters and the dispersion coefficients have been evaluated by means of ab initio calculations on the Ar+Au2 complex using symmetry adapted perturbation theory. The pair potentials agree very well with those evaluated through periodic vdW-DF2 calculations. For benchmarking purposes, CCSD(T) calculations have also been performed for the ArAu and Ar+Au2 systems using large basis sets and extrapolations to the complete basis set limit. This work highlights that ab initio calculations using very small surface clusters can be used either as an independent cross-check to compare the performance of state-of-the-art vdW-corrected periodic DFT approaches or, directly, to calculate the pair potentials necessary in further molecular dynamics calculations. read less NOT USED (high confidence) Y.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 32 Abstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ter… read moreAbstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale. read less NOT USED (high confidence) A. Iakovlev, D. Bedrov, and M. Müller, “Surface tension of liquid mercury: a comparison of density-dependent and density-independent force fields,” The European Physical Journal B. 2014. link Times cited: 5 NOT USED (high confidence) Y. Luo and R. Qin, “Surface energy and its anisotropy of hexagonal close-packed metals,” Surface Science. 2014. link Times cited: 37 NOT USED (high confidence) W. Dong, B.-J. Lee, and Z. Chen, “Atomistic modeling for interfacial properties of Ni-Al-V ternary system,” Metals and Materials International. 2014. link Times cited: 6 NOT USED (high confidence) C. González, D. Fernández-Pello, M. A. Cerdeira, S. L. Palacios, and R. Iglesias, “Helium bubble clustering in copper from first principles,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 21 Abstract: The formation of helium clusters in a copper crystal has bee… read moreAbstract: The formation of helium clusters in a copper crystal has been studied by means of ab initio calculations. Several He atoms have been placed either inside an n vacancy previously created or as interstitials inside the initially perfect bulk matrix. Based on density functional theory techniques, our results show that the first He atom inside the perfect crystal prefers a tetrahedral position instead of an octahedral as previously reported. When n vacancies are formed in the structure, He atoms start to aggregate forming small bubbles at these sites rather than at interstitial positions. The calculated formation and binding energies confirm the deep trapping and the stability of He atoms inside vacancies, as is well known for other metals. For a given number of He atoms inside an n vacancy, NHe, the minimum formation energy is found when NHe is equal to the number of vacancies n. Within each n vacancy, the formation energy increases (almost) linearly with the number of He atoms until NHe reaches the number of vacancies n. From this point onwards, the addition of new He atoms to the system implies a higher energy cost and consequently an abrupt decrease in the binding energy. read less NOT USED (high confidence) E. Asadi, M. A. Zaeem, A. Moitra, and M. Tschopp, “Effect of vacancy defects on generalized stacking fault energy of fcc metals,” Journal of Physics: Condensed Matter. 2014. link Times cited: 28 Abstract: Molecular dynamics (MD) and density functional theory (DFT) … read moreAbstract: Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF. read less NOT USED (high confidence) B.-M. Lee and B.-J. Lee, “A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation,” Metallurgical and Materials Transactions A. 2014. link Times cited: 35 NOT USED (high confidence) S. Yang, Z. Cui, and J. Qu, “A coarse-grained model for epoxy molding compound.,” The journal of physical chemistry. B. 2014. link Times cited: 56 Abstract: We present a coarse-grained model for molecular dynamics sim… read moreAbstract: We present a coarse-grained model for molecular dynamics simulations of an epoxy system composed of epoxy phenol novolac as epoxy monomer and bisphenol-A as the cross-linking agent. The epoxy and hardener molecules are represented as short chains of connected beads, and cross-linking is accomplished by introducing bonds between reactive beads. The interbead potential, composed of Lennard-Jones, bond stretching, and angle bending terms, is parametrized through an optimization process based on a particle swarm optimization method to fit certain key thermomechanical properties of the material obtained from experiments and previous full atomistic simulations. The newly developed coarse-grained model is capable of predicting a number of thermomechanical properties of the epoxy system. The predictions are in very good agreement with available data in the literature. More importantly, our coarse-grained model is capable of predicting tensile failure of the epoxy system, a capability that no other conventional molecular dynamic simulation model has. Finally, our coarse-grained model can speed up the simulations by more than an order of magnitude when compared with traditional molecular dynamic simulations. read less NOT USED (high confidence) I. A. Osipenko, O. V. Kukin, A. Gufan, and Y. M. Gufan, “Many-atom interactions in the theory of higher order elastic moduli: A general theory,” Physics of the Solid State. 2013. link Times cited: 5 NOT USED (high confidence) W. Ko and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Y and the V–Pd–Y ternary system,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 20 Abstract: Interatomic potentials for pure Y and the V–Pd–Y ternary sys… read moreAbstract: Interatomic potentials for pure Y and the V–Pd–Y ternary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism, with a purpose of investigating the interdiffusion mechanism and the role of yttrium in the palladium-coated vanadium-based hydrogen separation membranes. The potentials can describe various fundamental physical properties of pure Y (the bulk, defect and thermal properties) and the alloy behaviors (structural, thermodynamic and defect properties of solid solutions and compounds) of constituent systems in reasonable agreement with experimental data or first-principles calculations. read less NOT USED (high confidence) I. A. Osipenko, O. V. Kukin, and A. Gufan, “Computing lattice sums for calculating the elastic moduli of bcc metals via cluster decomposition,” Bulletin of the Russian Academy of Sciences: Physics. 2013. link Times cited: 3 NOT USED (high confidence) S. Nouranian, M. Tschopp, M. Tschopp, S. Gwaltney, M. Baskes, and M. Horstemeyer, “An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method.,” Physical chemistry chemical physics : PCCP. 2013. link Times cited: 39 Abstract: In this work, we developed an interatomic potential for satu… read moreAbstract: In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane, (2) the potential energy curves of H2, CH, and C2 diatomics, (3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H2)2, (CH4)2, (C2H6)2, and (C3H8)2, respectively, and (4) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with the density of 0.5534 g cc(-1). We compared the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals calculated from the MEAM potential to those calculated by other commonly used reactive potentials for hydrocarbons, i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by the MEAM potential. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers. The MEAM potential has already been parameterized for a large number of metallic unary, binary, ternary, carbide, nitride, and hydride systems, and extending it to saturated hydrocarbons provides a reliable and transferable potential for atomistic/molecular studies of complex material phenomena involving hydrocarbon-metal or polymer-metal interfaces, polymer-metal nanocomposites, fracture and failure in hydrocarbon-based polymers, etc. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during simulation. Our results show that MEAM predicts the energetics of two major chemical reactions for saturated hydrocarbons, i.e., breaking a C-C and a C-H bond, reasonably well. However, the current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems. read less NOT USED (high confidence) J. Chun and B. Lee, “Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems,” Journal of Mechanical Science and Technology. 2013. link Times cited: 3 NOT USED (high confidence) D. Lin, S. S. Wang, D. Peng, M. Li, and X. D. Hui, “An n-body potential for a Zr–Nb system based on the embedded-atom method,” Journal of Physics: Condensed Matter. 2013. link Times cited: 49 Abstract: A novel n-body potential for an Zr–Nb system was developed i… read moreAbstract: A novel n-body potential for an Zr–Nb system was developed in the framework of the embedded-atom method. All the parameters of the constructed potential have been systematically evaluated by fitting to the ground state properties obtained from experimental measurements and first-principles calculations for pure elements and some alloys. It is shown that most of the static thermodynamics properties for Zr and Nb can be well reproduced by using the present potential. Some calculation results based on the present model are even closer to the experimental data than those based on previous potential models. The ground state properties of hypothetical Zr–Nb alloys were also calculated and found to be in agreement with first-principles calculations. Furthermore, the formation energies of random solid solutions of Zr–Nb with lattices of body centered cubic (bcc) and hexagonal close packed (hcp) type were calculated by fitting the energy–volume relations to Rose’s equation of state. These values were compared with those obtained by first-principles calculations based on special quasirandom structure models and the Miedema-ZSL-07 model (the improved Miedema model proposed by Zhang, Sheng and Liu in 2007). It is indicated that our n-body constructed potential for a Zr–Nb alloy provides an effective description for the interaction between the dissimilar ion interactions for hcp–bcc systems. read less NOT USED (high confidence) S. Yang and J. Qu, “Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations,” Polymer. 2012. link Times cited: 193 NOT USED (high confidence) H. Park et al., “Ab initio based empirical potential used to study the mechanical properties of molybdenum,” Physical Review B. 2012. link Times cited: 70 Abstract: Density-functional theory energies, forces, and elastic cons… read moreAbstract: Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low-energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations. Molybdenum's high strength and high-temperature stability make this refractory metal very attractive for use in advanced process technologies. The motion of dislocations is generally accepted to be responsible for the complex deformation behavior of this transition metal. 1-8 In recent years progress has been made on the description of the properties of screw dislocations using density-functional theory (DFT), tight- binding calculations, and empirical potentials. 9-19 However, DFT and tight-binding techniques are limited to small system sizes, which is problematic due to the long-range strain field of dislocations, and current empirical potentials lack the required accuracy for the description of the dislocation structure. Simulations of dislocation motion and interactions require efficient interatomic potentials which accurately describe the dislocation energies, core structures, and motion. In this work we develop an empirical potential for Mo which predicts the ideal shear strength, generalized stacking fault en- ergies, energies of dislocations, and the Peierls stress and core structure of the � 111� /2 screw dislocation. The potential form is given by the modified embedded-atom method (MEAM) and the potential parameters are optimized usingabinitio energies, lattice parameters, forces, and elastic constants. Section II describes the calculations for the DFT database, the functional form of the MEAM potential, and the optimization of the potential parameters to the DFT database. The accuracy of the potential for structural, elastic, and defect properties is verified in Sec. III by comparison to DFT results and experiments. A genetic algorithm search of the energy landscape of the MEAM potential confirms that the potential reproduces the correct bcc ground state and predicts several low-energy metastable structures whose energies agree well with DFT results. Results of the MEAM potential for formation energies of point defects, phonon dispersion, thermal expansion, surface energies, ideal shear strength, and generalized stacking faults for the MEAM potential closely match DFT results and available experimental data. In Sec. IV we apply the potential to determine energies and Peierls stresses of the screw and edge dislocation in bcc Mo. The results show that the MEAM potential accurately describes the structural and mechanical properties of Mo and should be applicable to simulate the motion of dislocations and the plastic deformation of Mo. read less NOT USED (high confidence) Y. Li, T.-R. Shan, T. Liang, S. Sinnott, and S. Phillpot, “Classical interatomic potential for orthorhombic uranium,” Journal of Physics: Condensed Matter. 2012. link Times cited: 25 Abstract: A classical interatomic potential for uranium metal is deriv… read moreAbstract: A classical interatomic potential for uranium metal is derived within the framework of the charge optimized many body (COMB) formalism. The potential is fitted with a database obtained from experiment and density functional theory (DFT) calculations. The potential correctly predicts orthorhombic α-U to be the ground state. Good agreement with experimental values is obtained for the lattice parameters, nearest neighbor distances, and elastic constants. Molecular dynamics simulations also correctly show the anisotropy in the coefficient of thermal expansion and the temperature dependence of the nearest neighbor distances. read less NOT USED (high confidence) B.-M. Lee and B.-J. Lee, “Probing the hydrogen movement in Zr-Cu amorphous alloys using molecular dynamics simulations,” 2011 IEEE Nanotechnology Materials and Devices Conference. 2011. link Times cited: 0 Abstract: Zr-based amorphous alloys, showing hydrogen permeance compar… read moreAbstract: Zr-based amorphous alloys, showing hydrogen permeance comparable to pure crystalline Pd, are prospective candidates for replacing the current Pd-based hydrogen selective membranes. There have been a lot of theoretical studies about the diffusion mechanism in their amorphous structures. But most of them have provided only just phenomenological understanding because of staying on works with qualitative approximations. To overcome this situation and get more realistic insight about the hydrogen movement in amorphous metals, we adopted atomistic modeling which gives directly quantitative information about nanoscale phenomena. In order to perform such an atomistic simulation, interatomic potentials for the Zr-H and Cu-H binary systems had to be developed based on the second nearest-neighbor modified embedded-atom method_(2NN MEAM) formalism. A few first-principles calculations of physical properties for the Cu-H binary system were carried out to supplement data which are necessary to optimize the potential parameters. The developing potentials in this study will be able to reasonably reproduce fundamental physical properties (structural, thermodynamic, defect and diffusion properties). Finally we are going to perform diffusion simulations for each amorphous and crystalline Zr-Cu alloy of same composition, and obtain quantitative results about the difference between them. read less NOT USED (high confidence) J. Harvey, A. Gheribi, and P. Chartrand, “Accurate determination of the Gibbs energy of Cu-Zr melts using the thermodynamic integration method in Monte Carlo simulations.,” The Journal of chemical physics. 2011. link Times cited: 19 Abstract: The design of multicomponent alloys used in different applic… read moreAbstract: The design of multicomponent alloys used in different applications based on specific thermo-physical properties determined experimentally or predicted from theoretical calculations is of major importance in many engineering applications. A procedure based on Monte Carlo simulations (MCS) and the thermodynamic integration (TI) method to improve the quality of the predicted thermodynamic properties calculated from classical thermodynamic calculations is presented in this study. The Gibbs energy function of the liquid phase of the Cu-Zr system at 1800 K has been determined based on this approach. The internal structure of Cu-Zr melts and amorphous alloys at different temperatures, as well as other physical properties were also obtained from MCS in which the phase trajectory was modeled by the modified embedded atom model formalism. A rigorous comparison between available experimental data and simulated thermo-physical properties obtained from our MCS is presented in this work. The modified quasichemical model in the pair approximation was parameterized using the internal structure data obtained from our MCS and the precise Gibbs energy function calculated at 1800 K from the TI method. The predicted activity of copper in Cu-Zr melts at 1499 K obtained from our thermodynamic optimization was corroborated by experimental data found in the literature. The validity of the amplitude of the entropy of mixing obtained from the in silico procedure presented in this work was analyzed based on the thermodynamic description of hard sphere mixtures. read less NOT USED (high confidence) C. D. Cruz, K. Termentzidis, P. Chantrenne, and X. Kleber, “Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions,” Journal of Applied Physics. 2011. link Times cited: 62 Abstract: The reliability of molecular dynamics (MD) results depends s… read moreAbstract: The reliability of molecular dynamics (MD) results depends strongly on the choice of interatomic potentials and simulation conditions. Five interatomic potentials have been evaluated for heat transfer MD simulations of silicon, based on the description of the harmonic (dispersion curves) and anharmonic (linear thermal expansion) properties. The best interatomic potential is the second nearest-neighbor modified embedded atom method potential followed by the Stillinger-Weber, and then the Tersoff III. However, the prediction of the bulk silicon thermal conductivity leads to the conclusion that the Tersoff III potential gives the best results for isotopically pure silicon at high temperatures. The thermal conductivity of silicon nanowires as a function of cross-section and length is calculated, and the influence of the boundary conditions is studied for those five potentials. read less NOT USED (high confidence) B. Jelinek et al., “Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys,” Physical Review B. 2011. link Times cited: 218 Abstract: A set of modified embedded-atom method (MEAM) potentials for… read moreAbstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. read less NOT USED (high confidence) W. Ko, J. Shim, and B.-J. Lee, “Atomistic modeling of the Al–H and Ni–H systems,” Journal of Materials Research. 2011. link Times cited: 15 Abstract: Second nearest-neighbor modified embedded-atom method (MEAM)… read moreAbstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al–H and Ni–H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed. read less NOT USED (high confidence) S. J. Wang, X. Kuang, C. Lu, Y. Li, and Y. R. Zhao, “Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.,” Physical chemistry chemical physics : PCCP. 2011. link Times cited: 23 Abstract: A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni,… read moreAbstract: A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV. read less NOT USED (high confidence) H. Sheng, M. Kramer, A. Cadien, T. Fujita, and M. Chen, “Highly optimized embedded-atom-method potentials for fourteen fcc metals,” Physical Review B. 2011. link Times cited: 387 Abstract: Highly optimized embedded-atom-method (EAM) potentials have … read moreAbstract: Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential-energy surface (PES) of each element derived from high-precision first-principles calculations. The as-derived potential-energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice dynamics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for high-quality atomistic computer simulation of practical applications. read less NOT USED (high confidence) N. Du, Y. Qi, P. Krajewski, and A. Bower, “The Effect of Solute Atoms on Aluminum Grain Boundary Sliding at Elevated Temperature,” Metallurgical and Materials Transactions A. 2011. link Times cited: 28 NOT USED (high confidence) X. Qi, X.-song Yan, and L. Yang, “New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals,” Central European Journal of Physics. 2010. link Times cited: 0 Abstract: New parameters of nearest-neighbor EAM (1N-EAM), n-th neighb… read moreAbstract: New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance. read less NOT USED (high confidence) X.-J. Yuan, N. Chen, J. Shen, and W. Hu, “Embedded-atom-method interatomic potentials from lattice inversion,” Journal of Physics: Condensed Matter. 2010. link Times cited: 26 Abstract: The present work develops a physically reliable procedure fo… read moreAbstract: The present work develops a physically reliable procedure for building the embedded-atom-method (EAM) interatomic potentials for the metals with fcc, bcc and hcp structures. This is mainly based on Chen–Möbius lattice inversion (Chen et al 1997 Phys. Rev. E 55 R5) and first-principles calculations. Following Baskes (Baskes et al 2007 Phys. Rev. B 75 094113), this new version of the EAM eliminates all of the prior arbitrary choices in the determination of the atomic electron density and pair potential functions. Parameterizing the universal form deduced from the calculations within the density-functional scheme for homogeneous electron gas as the embedding function, the new-type EAM potentials for Cu, Fe and Ti metals have successfully been constructed by considering interatomic interactions up to the fifth neighbor, the third neighbor and the seventh neighbor, respectively. The predictions of elastic constants, structural energy difference, vacancy formation energy and migration energy, activation energy of vacancy diffusion, latent heat of melting and relative volume change on melting all satisfactorily agree with the experimental results available or first-principles calculations. The predicted surface energies for low-index crystal faces and the melting point are in agreement with the experimental data to the same extent as those calculated by other EAM-type potentials such as the FBD-EAM, 2NN MEAM and MS-EAM. In addition, the order among the predicted low-index surface energies is also consistent with the experimental information. read less NOT USED (high confidence) K. Aït-Mansour and O. Gröning, “Comment on ‘Ag organisation on Ni(111) surface’ [Surface Science 602 (2008) 2363],” Surface Science. 2010. link Times cited: 2 NOT USED (high confidence) E. Lee and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Fe–Al system,” Journal of Physics: Condensed Matter. 2010. link Times cited: 100 Abstract: An interatomic potential for the Fe–Al binary system has bee… read moreAbstract: An interatomic potential for the Fe–Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe–Al binary alloys—structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects—in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe–Al binary alloys is demonstrated. read less NOT USED (high confidence) J. Uddin, M. Baskes, S. G. Srinivasan, T. Cundari, and A. Wilson, “Modified Embedded Atom Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites,” Physical Review B. 2010. link Times cited: 30 Abstract: We report an atomistic simulation study of the behavior of n… read moreAbstract: We report an atomistic simulation study of the behavior of nanocomposite materials that are formed by incorporating single-walled carbon nanotubes SWCNTs, with three different diameters, and a multiwalled carbon nanotube MWCNT into a single-crystal nickel matrix. The interactions between carbon and nickel atoms are described by a modified embedded atom method potential. Mechanical properties of these nanocomposite materials are predicted by atomistic calculations and compared with that of fcc nickel and pristine CNTs. Our simulations predict that all Ni/CNT composites studied in this work are mechanically stable. Their elastic properties depend on the volume fraction and diameter of embedded CNTs. The single-crystal Young’s modulus E11 of Ni/SWCNT composites exhibit a large increase in the direction of CNTs alignment compared to that of a single-crystal nickel. However, a moderate but gradual decrease is seen for E22 and E33 in the transverse directions with increase in CNT diameters. As a consequence, Ni/SWCNTs show a gradual decrease for the polycrystalline Young’s, bulk and shear moduli with the increasing CNT diameters and volume fractions. These reductions, although moderate, suggest that enhancement of mechanical properties for polycrystalline Ni/SWCNT nanocomposites are not achievable at any CNT volume fraction. The Ni/MWCNT composite with high CNT volume fraction shows the highest increase in E11. Unlike the E22 and E33 for Ni/ SWCNTs, there is a significant increase in the E22 and the E33 for Ni/MWCNT. As a result, polycrystalline Ni/MWCNT composites show slight increase in the elastic properties. This suggests that nickel nanocomposites with enhanced mechanical properties can be fabricated using large volume fractions of larger diameter MWCNTs. Depending on type, alignment and volume fraction, Ni/CNT composites show varying degrees of elastic anisotropy and Poisson’s ratio compared to pure Ni. Simulation predicts strong adhesion at the Ni/CNT interface and a significant interfacial stress transfer between CNT and Ni matrix. read less NOT USED (high confidence) A. M. Nieves, V. Vitek, and T. Sinno, “Atomistic analysis of phase segregation patterning in binary thin films using applied mechanical fields,” Journal of Applied Physics. 2010. link Times cited: 5 Abstract: The patterned compositional evolution in thin films of a bin… read moreAbstract: The patterned compositional evolution in thin films of a binary alloy controlled by modulated stress fields is studied by employing Monte Carlo simulations. General features of stress-patterned phase segregation are probed using a binary Lennard-Jones potential in which the lattice misfit between the two components of the alloy is varied systematically. In general, patterning of the microstructure is found to be more robust in the low-mismatch binary systems because large lattice mismatch promotes plastic, and therefore, irreversible relaxation, during annealing. It is shown that some control over the relaxation process can be achieved by careful design of the applied thermal annealing history. Additional calculations have been performed using two other potentials for binary metallic systems, an embedded-atom method (EAM) potential for Cu–Ag and a modified embedded-atom method (MEAM) potential for Cu–Ni that represent examples of high and low-mismatched systems, respectively. The results obtained with gen... read less NOT USED (high confidence) Y. Mishin, M. Asta, and J. Li, “Atomistic modeling of interfaces and their impact on microstructure and properties,” Acta Materialia. 2010. link Times cited: 418 NOT USED (high confidence) B.-J. Lee, “A Semi-Empirical Atomistic Approach in Materials Research,” Journal of Phase Equilibria and Diffusion. 2009. link Times cited: 3 NOT USED (high confidence) E. C. Do, Y.-H. Shin, and B.-J. Lee, “Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1−xInxN,” Journal of Physics: Condensed Matter. 2009. link Times cited: 26 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read moreAbstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–N binary and Ga–In–N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1−xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed. read less NOT USED (high confidence) M. Zhao, M. Iron, P. Staszewski, N. E. Schultz, R. Valero, and D. Truhlar, “Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.,” Journal of chemical theory and computation. 2009. link Times cited: 12 Abstract: The extension of molecular mechanics to reactive systems, me… read moreAbstract: The extension of molecular mechanics to reactive systems, metals, and covalently bonded clusters with variable coordination numbers requires new functional forms beyond those popular for organic chemistry and biomolecules. Here we present a new scheme for reactive molecular mechanics, which is denoted as the valence-bond order model, for approximating reactive potential energy surfaces in large molecules, clusters, nanoparticles, solids, and other condensed-phase materials, especially those containing metals. The model is motivated by a moment approximation to tight binding molecular orbital theory, and we test how well one can approximate potential energy surfaces with a very simple functional form involving only interatomic distances with no explicit dependence on bond angles or dihedral angles. For large systems the computational requirements scale linearly with system size, and no diagonalizations or iterations are required; thus the method is well suited to large-scale simulations. The method is illustrated here by developing a force field for particles and solids composed of aluminum and hydrogen. The parameters were optimized against both interaction energies and relative interaction energies. The method performs well for pure aluminum clusters, nanoparticles, and bulk lattices and reasonably well for pure hydrogen clusters; the mean unsigned error per atom for the aluminum-hydrogen clusters is 0.1 eV/atom. read less NOT USED (high confidence) J. Yu, S. Sinnott, and S. Phillpot, “Optimized many body potential for fcc metals,” Philosophical Magazine Letters. 2009. link Times cited: 17 Abstract: A formalism for optimized many body (OMB) potentials to desc… read moreAbstract: A formalism for optimized many body (OMB) potentials to describe the interatomic interactions in fcc metals is described. The OMB approach is based on the Tersoff potential, widely used to describe covalently bonded materials, and is closely related to the charge optimized many body (COMB) potential formalism for oxides. OMB extends to first nearest neighbors only, and employs a third-order Legendre polynomial to distinguish fcc and hcp structures, the strength of which can be adjusted to match the intrinsic stacking fault energy to arbitrary precision. The potential also predicts generalized stacking fault energy curves that are in very close agreement to the values determined from electronic-structure calculations. This potential is thus well-suited to investigating mechanical properties such as plastic deformation at the atomic scale. read less NOT USED (high confidence) R. Hennig, T. Lenosky, D. Trinkle, S. Rudin, and J. Wilkins, “Classical potential describes martensitic phase transformations between the α, β, and ω titanium phases,” Physical Review B. 2007. link Times cited: 160 Abstract: A description of the martensitic transformations between the… read moreAbstract: A description of the martensitic transformations between the , , and phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified embedded atom potential to a database of density-functional calculations yields an accurate and transferable potential as verified by comparison to experimental and density-functional data for phonons, surface and stacking fault energies, and energy barriers for homogeneous martensitic transformations. Molecular-dynamics simulations map out the pressure-temperature phase diagram of titanium. For this potential the martensitic phase transformation between and appears at ambient pressure and 1200 K, between and at ambient conditions, between and at 1200 K and pressures above 8 GPa, and the triple point occurs at 8 GPa and 1200 K. Molecular-dynamics explorations of the kinetics of the martensitic - transformation show a fast moving interface with a low interfacial energy of 30 meV/A 2 . The potential is applicable to the study of read less NOT USED (high confidence) L. Nemirovich-Danchenko, A. Lipnitskii, and S. E. Kul’kova, “Vacancies and their complexes in FCC metals,” Physics of the Solid State. 2007. link Times cited: 14 NOT USED (high confidence) B. Lee and K. Cho, “Extended embedded-atom method for platinum nanoparticles,” Surface Science. 2006. link Times cited: 19 NOT USED (high confidence) J. S. Kim, Y. Koo, B.-J. Lee, and S. Lee, “The origin of (001) texture evolution in FePt thin films on amorphous substrates,” Journal of Applied Physics. 2006. link Times cited: 105 Abstract: A theoretical study has been performed to rationalize the st… read moreAbstract: A theoretical study has been performed to rationalize the strong evolution of (001) texture during postannealing of deposited Fe50Pt50 thin films on amorphous substrates, by comparing calculated strain energies of several crystals with different orientations under presumed strain conditions. An atomistic calculation method based on an empirical interatomic potential (MEAM) was used to calculate strain and surface energies and atomic force microscope experiments were carried out to confirm the surface energy calculation. The (001) texture evolution could not be explained using traditional factors, the surface energy anisotropy and the in-plane strain. It was found that the strain from the L10 ordering transformation that occurs during postannealing can make the (001) crystal (crystal with [001] crystallographic orientation into the surface normal) energetically most stable among those with various orientations. It is proposed that the occurrence of anisotropic strain due to ordering transformations should ... read less NOT USED (high confidence) J.-S. Kim, Y. Koo, and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Fe–Pt alloy system,” Journal of Materials Research. 2006. link Times cited: 36 Abstract: A semi-empirical interatomic potential formalism, the modifi… read moreAbstract: A semi-empirical interatomic potential formalism, the modified embedded atom method (MEAM), has been applied to obtain an interatomic potential for the Fe–Pt alloy system, based on the previously developed potentials for pure Fe and Pt. The potential can describe basic physical properties of the alloys (lattice parameter, bulk modulus, stability of individual phases, and order/disorder transformations), in good agreement with experimental information. The procedure for the determination of potential parameter values and comparisons between the present calculation and experimental data or high level calculation are presented. The applicability of the potential to atomistic studies to investigate structural evolution of Fe_50Pt_50 alloy thin films during post-annealing is also discussed. read less NOT USED (high confidence) S. Eremeev and A. Potekaev, “Effective Many-Body Interatomic Potentials in Molecular Dynamic Simulations,” Russian Physics Journal. 2005. link Times cited: 3 NOT USED (high confidence) B.-J. Lee, J. C. Lee, Y.-C. Kim, and S. hak Lee, “Behavior of amorphous materials under hydrostatic pressures: A molecular dynamics simulation study,” Metals and Materials International. 2004. link Times cited: 32 NOT USED (high confidence) Y.-hua Zhou, A. L. Lloyd, R. Smith, and S. Kenny, “Modelling thin film growth in the Ag–Ti system,” Surface Science. 2019. link Times cited: 2 NOT USED (high confidence) A. P. Moore, C. Deo, M. Baskes, M. Okuniewski, and D. McDowell, “Understanding the uncertainty of interatomic potentials’ parameters and formalism,” Computational Materials Science. 2017. link Times cited: 17 NOT USED (high confidence) N. Razmara and R. Mohammadzadeh, “Molecular dynamics study of nitrogen diffusion in nanocrystalline iron,” Journal of Molecular Modeling. 2016. link Times cited: 6 NOT USED (high confidence) S. Takamoto, S. Izumi, T. Nakata, S. Sakai, S. Oinuma, and Y. Nakatani, “Analytical method for estimating the thermal expansion coefficient of metals at high temperature,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 2 Abstract: In this paper, we propose an analytical method for estimatin… read moreAbstract: In this paper, we propose an analytical method for estimating the thermal expansion coefficient (TEC) of metals at high-temperature ranges. Although the conventional method based on quasiharmonic approximation (QHA) shows good results at low temperatures, anharmonic effects caused by large-amplitude thermal vibrations reduces its accuracy at high temperatures. Molecular dynamics (MD) naturally includes the anharmonic effect. However, since the computational cost of MD is relatively high, in order to make an interatomic potential capable of reproducing TEC, an analytical method is essential. In our method, analytical formulation of the radial distribution function (RDF) at finite temperature realizes the estimation of the TEC. Each peak of the RDF is approximated by the Gaussian distribution. The average and variance of the Gaussian distribution are formulated by decomposing the fluctuation of interatomic distance into independent elastic waves. We incorporated two significant anharmonic effects into the method. One is the increase in the averaged interatomic distance caused by large amplitude vibration. The second is the variation in the frequency of elastic waves. As a result, the TECs of fcc and bcc crystals estimated by our method show good agreement with those of MD. Our method enables us to make an interatomic potential that reproduces the TEC at high temperature. We developed the GEAM potential for nickel. The TEC of the fitted potential showed good agreement with experimental data from room temperature to 1000 K. As compared with the original potential, it was found that the third derivative of the wide-range curve was modified, while the zeroth, first and second derivatives were unchanged. This result supports the conventional theory of solid state physics. We believe our analytical method and developed interatomic potential will contribute to future high-temperature material development. read less NOT USED (high confidence) M. Jia, Y. Lai, Z. Tian, and Y.-xiang Liu, “Calculation of the surface free energy of fcc copper nanoparticles,” Modelling and Simulation in Materials Science and Engineering. 2008. link Times cited: 31 Abstract: Using molecular dynamics simulations with the modified analy… read moreAbstract: Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles. read less |
MEAM_LAMMPS_LeeShimBaskes_2003_Pb__MO_019208265157_001
