Citations
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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.
309 Citations (123 used)
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USED (definite) S. Mojumder, M. S. H. Thakur, M. Islam, M. Mahboob, and M. Motalab, “Numerical investigation of mechanical properties of aluminum-copper alloys at nanoscale,” Journal of Nanoparticle Research. 2020. link Times cited: 5 USED (high confidence) A. Nikonov, A. Dmitriev, D. Lychagin, L. L. Lychagina, A. Bibko, and O. Novitskaya, “Numerical Study and Experimental Validation of Deformation of <111> FCC CuAl Single Crystal Obtained by Additive Manufacturing.” 2021. link Times cited: 8 Abstract: The importance of taking into account directional solidifica… read moreAbstract: The importance of taking into account directional solidification of grains formed during 3D printing is determined by a substantial influence of their crystallographic orientation on the mechanical properties of a loaded material. This issue is studied in the present study using molecular dynamics simulations. The compression of an FCC single crystal of aluminum bronze was performed along the <111> axis. A Ni single crystal, which is characterized by higher stacking fault energy (SFE) than aluminum bronze, was also considered. It was found that the first dislocations started to move earlier in the material with lower SFE, in which the slip of two Shockley partials was observed. In the case of the material with higher SFE, the slip of a full dislocation occurred via successive splitting of its segments into partial dislocations. Regardless of the SFE value, the deformation was primarily occurred by means of the formation of dislocation complexes involved stair-rod dislocations and partial dislocations on adjacent slip planes. Hardening and softening segments of the calculated stress–strain curve were shown to correspond to the periods of hindering of dislocations at dislocation pileups and dislocation movement between them. The simulation results well agree with the experimental findings. read less USED (high confidence) Q. Zhang, J. Li, S. Tang, Z. Wang, and J. Wang, “Atomistic Mechanism Underlying Nucleation in Al–Cu Alloys with Different Compositions and Cooling Rates,” Journal of Physical Chemistry C. 2021. link Times cited: 8 Abstract: Nucleation, significantly influenced by local structures in … read moreAbstract: Nucleation, significantly influenced by local structures in metallic melts, is crucial for controlling the microstructure of solidified materials. However, the connection between local atomic struc... read less USED (high confidence) S. Oyinbo and T. Jen, “A Molecular Dynamics Investigation of the Temperature Effect on the Mechanical Properties of Selected Thin Films for Hydrogen Separation,” Membranes. 2020. link Times cited: 3 Abstract: In this study, we performed nanoindentation test using the m… read moreAbstract: In this study, we performed nanoindentation test using the molecular dynamic (MD) approach on a selected thin film of palladium, vanadium, copper and niobium coated on the vanadium substrate at a loading rate of 0.5 Å/ps. The thermosetting control is applied with temperature variance from 300 to 700 K to study the mechanical characteristics of the selected thin films. The effects of temperature on the structure of the material, piling-up phenomena and sinking-in occurrence were considered. The simulation results of the analysis and the experimental results published in this literature were well correlated. The analysis of temperature demonstrated an understanding of the impact of the behaviour. As the temperature decreases, the indentation load increases for loading and unloading processes. Hence, this increases the strength of the material. In addition, the results demonstrate that the modulus of elasticity and thin-film hardness decreases in the order of niobium, vanadium, copper and palladium as the temperature increases. read less USED (high confidence) Y.-qi Jiang and P. Peng, “Nearly golden-ratio order in Ta metallic glass,” Chinese Physics B. 2020. link Times cited: 3 USED (high confidence) P. Parajuli et al., “Misorientation dependence grain boundary complexions in <111> symmetric tilt Al grain boundaries,” Acta Materialia. 2019. link Times cited: 10 USED (high confidence) J. Yang, J. Zhang, and J. Qiao, “Molecular Dynamics Simulations of Atomic Diffusion during the Al–Cu Ultrasonic Welding Process,” Materials. 2019. link Times cited: 25 Abstract: Ultrasonic welding (UW) is an important joining technique in… read moreAbstract: Ultrasonic welding (UW) is an important joining technique in the electrical industry. Molecular dynamic simulation has been shown to possess several advantages for revealing the evolution of the atomic-scale structure and the interpretation of diffusion mechanisms at the microscopic level. However, voids associated with the understanding of microstructure evolution in the weld zone and dynamic processes that occur during ultrasonically welded materials still exist, and no UW studies at the atomic scale have so far been reported. In this study, molecular dynamic simulations of UW between Al and Cu were performed to investigate the diffusion behaviors of Al and Cu atoms. The results confirmed the occurrence of asymmetrical diffusion at the Al/Cu interface during UW. Meanwhile, recovery was noticed in the disordered Al blocks at low temperature. The thickness of the diffusion layer increased with the welding time. For relatively long welding times (1 ns), the concentrations of Al and Cu revealed the appearance of phase transitions. In addition, the diffusion during UW was identified as a dynamic and unsteady process. The diffusion coefficient was much larger than that underwent during the steady diffusion process despite the low interfacial temperature (below 375 K), which was mainly attributed to shear plastic deformation at the interface. read less USED (high confidence) A. Samanta, S. Xiao, N. Shen, J. Li, and H. Ding, “Atomistic simulation of diffusion bonding of dissimilar materials undergoing ultrasonic welding,” The International Journal of Advanced Manufacturing Technology. 2019. link Times cited: 19 USED (high confidence) T. Berton and C. V. Singh, “Atomistic study of crack-tip plasticity in precipitation hardened monocrystalline aluminum,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 1 Abstract: Understanding the atomistic mechanisms of dislocation-based … read moreAbstract: Understanding the atomistic mechanisms of dislocation-based plasticity ahead of a crack-tip in precipitation hardened alloys is a challenging problem due to the complexity of the interactions between the precipitates in the microstructure and the variety of defects nucleated at the crack-tip, such as dislocations, stacking faults and micro-twins. In this paper, we use classical molecular dynamics simulations to perform a comprehensive atomistic analysis of the factors that influence the motion of dislocations ahead of a crack-tip in precipitation hardened aluminum. Specifically, the effects of planar copper GPII zones on the motion of dislocations emitted at the crack-tip of an aluminum crystal in four different crystal orientations under constant strain-rate loading were investigated. By placing the precipitates close to the crack-tip, it was found that they did not affect the nucleation of the first dislocation significantly unless they were located immediately ahead. Moreover, in some crystal orientations, subsequent nucleations were appreciably delayed due to the shielding effect of the first dislocation interacting with the precipitate. Following emission, the interaction between the emitted dislocations and the precipitates consisted of different mechanisms, including shear cutting, Orowan looping, and cross-slip, depending on the crystal orientation. The resistance to dislocation motion caused by the precipitates was quantified by determining the interaction time between each dislocation and the precipitates. It was found that although the applied load in each unit cell was high, the dislocations could be significantly slowed down in some of the crystals. This resulted in less dislocation activity ahead of the crack-tip, especially in the crystals for which micro-twinning was the dominant driver of plasticity. The results of this work pave the way for the development of accurate models to predict the evolution of plasticity in metallic materials by providing a quantified assessment of dislocation motion in complex alloy microstructures. read less USED (high confidence) A. Samanta, S. Xiao, N. Shen, J. Li, and H. Ding, “Atomistic simulation of diffusion bonding of dissimilar materials undergoing ultrasonic welding,” The International Journal of Advanced Manufacturing Technology. 2019. link Times cited: 0 USED (high confidence) F. Yin, Y. Zhao, S. Yu, and W. Pang, “Molecular dynamics studies on the interface evolution characteristics and deformation mechanisms of Cu/Al multilayers during compression process,” Journal of Applied Physics. 2019. link Times cited: 6 Abstract: The interface evolution characteristics and deformation mech… read moreAbstract: The interface evolution characteristics and deformation mechanisms of Cu/Al multilayers are investigated via systematic molecular dynamics simulations. It is found that both the yield strength and ductility increase slightly with increasing strain rate, and the stress-strain curves exhibit two main yield points for all strain rate loadings. The first yield point correlates with the decomposition of perfect misfit dislocations on the interface and the propagation of partial dislocations inside the Al layer, and the second yield point relates with the dislocation transmission from the Al layer into the Cu layer. The lower the loading strain rate, the more severe the fluctuations on the stress-strain curve. However, the strain rates do not change the evolution way of dislocation networks. The calculated evolution curves of dislocation numbers indicate that the dislocation density inside the Cu layer is lower than that inside the Al layer. The interface region displays a serrated structure without voids or cracks, and the higher the loading strain rate, the more serious the interface roughening deformation. The main deformation mechanisms, respectively, are the formation of a lamellar twin structure in the Cu layer and dislocation slip in the Al layer, and the interface roughening is mainly dominated by the formation of a lamellar twin structure. Furthermore, the deformation mechanisms do not depend on the strain rate applied in this paper. In addition, we also discuss the growth curve of interface thickness which is divided into three stages.The interface evolution characteristics and deformation mechanisms of Cu/Al multilayers are investigated via systematic molecular dynamics simulations. It is found that both the yield strength and ductility increase slightly with increasing strain rate, and the stress-strain curves exhibit two main yield points for all strain rate loadings. The first yield point correlates with the decomposition of perfect misfit dislocations on the interface and the propagation of partial dislocations inside the Al layer, and the second yield point relates with the dislocation transmission from the Al layer into the Cu layer. The lower the loading strain rate, the more severe the fluctuations on the stress-strain curve. However, the strain rates do not change the evolution way of dislocation networks. The calculated evolution curves of dislocation numbers indicate that the dislocation density inside the Cu layer is lower than that inside the Al layer. The interface region displays a serrated structure without voids or cr... read less USED (high confidence) K. Chen, L. Zhao, M. Fu, and P. Patnaik, “The Effect of Platinum on β-NiAl/α-Al2O3 Interfacial Tensile Stress: A Combined Ab Initio DFT and Mechanics-Based Model Study,” Oxidation of Metals. 2018. link Times cited: 3 USED (high confidence) C. Tiwary, J. Prakash, S. Chakraborty, D. Mahapatra, and K. Chattopadhyay, “Subsurface deformation studies of aluminium during wear and its theoretical understanding using molecular dynamics,” Philosophical Magazine. 2018. link Times cited: 3 Abstract: ABSTRACT Adopting the bonded interface technique for wear ex… read moreAbstract: ABSTRACT Adopting the bonded interface technique for wear experiments under vacuum, this paper reports the nature of the localised shear bands that appear at the different deformation zones of the subsurface of aluminium under different sliding conditions. The plastic deformations are mapped under both low load/low sliding velocities as well as high load and high sliding velocities. A monotonic change in local plastic strain as a function of depth at low sliding velocities give way to a discontinuity separating two different zones with differing plastic behaviour for high sliding speed wear test. Besides shear bands, bonded interface also reveals the presence of kinks particularly in the samples subjected to wear test with high sliding velocities. A molecular dynamic simulation of the wear process successfully replicated the experimental observation, thus allowing us to discuss the mechanism of subsurface deformation during the wear process in the absence of any significant oxide layer for aluminium under sliding condition. read less USED (high confidence) C. Lv et al., “Interfacial effect on deformation and failure of Al/Cu nanolaminates under shear loading,” Journal of Physics D: Applied Physics. 2018. link Times cited: 11 Abstract: The interface effects on deformation and failure of Al/Cu na… read moreAbstract: The interface effects on deformation and failure of Al/Cu nanolaminates under shear loading are investigated by molecular dynamics and analytical methods, including interface orientations and repeat layer spacing. Interface orientations play a dominant role in dislocation evolution over repeat layer spacing. Interfacial stress affects nucleation and propagation of dislocations in nanolaminates, and is modeled with an analytical form. The yield and failure of Al/Cu nanolaminates are mainly controlled by dislocation evolutions in Al and Cu layers, respectively. In particular, when repeat layer spacing is less than 12 nm, the shear strength of Al(1 0 0)/Cu(1 0 0) nanolaminates decreases with decreasing repeat layer spacing due to the interaction between stacking faults and dislocations. For better shear performance, the minimum repeat layer spacing of Al/Cu nanolaminates is about 12 nm, and the interface orientations can be tailored. read less USED (high confidence) J. Sarkar, “Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation,” Journal of Nanoparticle Research. 2018. link Times cited: 14 USED (high confidence) F. Rahmani, J. Jeon, S. Jiang, and S. Nouranian, “Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation,” Journal of Nanoparticle Research. 2018. link Times cited: 28 USED (high confidence) A. Mayer and A. A. Ebel, “Shock-induced compaction of nanoparticle layers into nanostructured coating,” Journal of Applied Physics. 2017. link Times cited: 16 Abstract: A new process of shock wave consolidation of nanoparticles i… read moreAbstract: A new process of shock wave consolidation of nanoparticles into a nanocrystalline coating is theoretically considered. In the proposed scheme, the nanoparticle layers, which are attached to the substrate surface by adhesion, are compacted by plane ultra-short shock waves coming from the substrate. The initial adhesion is self-arisen at any contact between the nanoparticles without a pre-compression. The absence of the nanoparticle ejections due to the shock wave action is connected with the strong adhesive forces, which allow nanoparticles to be attached to each other and to substrate while they are being compacted; this should be valid for small enough nanoparticles. Severe plastic deformation of the nanoparticles and the increased temperature due to collapse of voids between them facilitate their compaction into the monolithic nanocrystalline layer. We consider the examples of Cu and Ni nanoparticles on Al substrate using molecular dynamic simulations. We show the efficiency of the action of multiple sh... read less USED (high confidence) S. Mojumder, “Molecular dynamics study of plasticity in Al-Cu alloy nanopillar due to compressive loading,” Physica B-condensed Matter. 2017. link Times cited: 31 USED (high confidence) A. Mayer and A. Ebel, “Influence of free surface nanorelief on the rear spallation threshold: Molecular-dynamics investigation,” Journal of Applied Physics. 2016. link Times cited: 8 Abstract: By means of molecular dynamics simulation, we investigate th… read moreAbstract: By means of molecular dynamics simulation, we investigate the interaction of picosecond-duration compression pulses excited by a flat impactor with flat and nano-structured rear surfaces of copper and aluminum samples. It is shown that protrusions on the rear surface can increase the threshold value of the impact velocity, leading to spallation. As the shock wave reaches the perturbed rear surface, an unloading on the lateral surfaces of the protrusions begins; it leads to an intensive plastic deformation in the surface layer of metal. A part of the compression pulse energy is spent on the plastic deformation that restricts the rarefaction wave amplitude and suppresses the spall fracture. An increase in threshold velocity can be observed for all investigated thicknesses of the targets. The increase is substantial with respect to comparability between the protrusion height and the compression pulse width (the impactor thickness). Another condition is the ratio of the protrusion cross-section to the total s... read less USED (high confidence) D. Suh and K. Yasuoka, “Condensation on nanorods by molecular dynamics.,” The Journal of chemical physics. 2016. link Times cited: 9 Abstract: Many recent experimental studies have been conducted on cons… read moreAbstract: Many recent experimental studies have been conducted on constructing nanorods and nanowires to use in a wide range of applications. In this study, molecular dynamics is used to directly examine the condensation rate of nanorods and the results are compared with other basic configurations such as cubes or spheres. According to previous studies conducted by Suh and Yasuoka [J. Phys. Chem. B 115, 10631 (2011); 116, 14637 (2012)], a simple change in the configuration of the seed produces a shape effect, where the curvature of the solid seed surface directly affects the growth generating an orderly difference depending on the curvature. Nanoscale cuboids or nanorods were studied to find an aspect ratio effect when condensation occurs on the surface. Various aspect ratios were examined for different nanorod sizes over a wide range of supersaturation ratios. The results show that the growth rate of the nanorod is independent of the supersaturation ratio, which was also observed for the sphere and cube. The growth rate for the rod fell between those of the cube and the sphere, and this is due to an increase in the surface area of the nanorod compared to the cube and curvature effect in comparison with the sphere. A clear size dependence of the seed was observed, which is also similar to the cube and sphere. Furthermore, no aspect ratio influence was seen for the growth rate. This does not mean that the actual amount of condensation is the same for longer seeds, but rather from the definition of the growth rate, the amount of accumulation per unit area is the same for all seed lengths. read less USED (high confidence) R. Khusnutdinoff, A. Mokshin, S. Menshikova, A. L. Beltyukov, and V. Ladyanov, “Viscous and acoustic properties of AlCu melts,” Journal of Experimental and Theoretical Physics. 2016. link Times cited: 10 USED (high confidence) D. T. Ho, Y.-H. Im, S. Y. Kwon, Y. Earmme, and S. Y. Kim, “Mechanical Failure Mode of Metal Nanowires: Global Deformation versus Local Deformation,” Scientific Reports. 2015. link Times cited: 15 USED (high confidence) A. Bolesta and V. Fomin, “Molecular dynamics simulation of polycrystalline copper,” Journal of Applied Mechanics and Technical Physics. 2014. link Times cited: 11 USED (high confidence) C. Li, D. Li, X. Tao, H. Chen, and Y. Ouyang, “Molecular dynamics simulation of diffusion bonding of Al–Cu interface,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 39 Abstract: The effects of temperature on diffusion bonding of Al–Cu int… read moreAbstract: The effects of temperature on diffusion bonding of Al–Cu interface have been investigated by using molecular dynamics (MD) technique with the embedded atomic method (EAM) potentials. The simulated results indicate that the Cu atoms predominantly diffuse into the Al side in the process of diffusion bonding, and the thickness of the interfacial region depends on temperature, with higher temperatures resulting in larger thickness. In the course of diffusion bonding, the interfacial region became disordered. In addition, the Cu atoms diffuse at low ratios but can deeply diffuse into the interior of Al, and the Al atoms diffuse at high ratios but hardly diffuse into the interior of Cu. The results show that the appropriate temperature range for diffusion bonding of Al–Cu interface is 750–800 K, and the diffusion activation energies of Al and Cu are 0.77 eV and 0.50 eV, respectively. Finally, in this work, three diffusion mechanisms of Cu atoms in Al lattice have been found and the main diffusion mechanism is the nearest neighbor hopping mechanism. read less USED (high confidence) A. Bolesta and V. Fomin, “Molecular dynamics simulation of polycrystalline copper,” Journal of Applied Mechanics and Technical Physics. 2014. link Times cited: 0 USED (high confidence) A. Bolesta and V. Fomin, “Phase transition behind a shock front in polycrystalline copper,” Doklady Physics. 2014. link Times cited: 7 USED (high confidence) S. Kiselev, “Molecular dynamics simulation of deformation in plates on their oblique impact,” Physical Mesomechanics. 2013. link Times cited: 1 USED (high confidence) S. Kiselev, “Molecular dynamics simulation of deformation in plates on their oblique impact,” Physical Mesomechanics. 2013. link Times cited: 0 USED (high confidence) J. Zhang, Y. Cao, Q. Gao, C. Wu, F. Yu, and Y. Liang, “Template-assisted nanostructure fabrication by glancing angle deposition: a molecular dynamics study,” Nanoscale Research Letters. 2013. link Times cited: 7 USED (high confidence) S. Chen, Z. W. Wu, K. Liu, X. J. Li, N. Luo, and G. Lu, “Atomic diffusion behavior in Cu-Al explosive welding process,” Journal of Applied Physics. 2013. link Times cited: 58 Abstract: A hybrid method is proposed to study atomic diffusion behavi… read moreAbstract: A hybrid method is proposed to study atomic diffusion behavior in Cu-Al explosive welding process. The method combines molecular dynamics simulation and classical diffusion theory. Cu-Al explosive welding and scanning electron microscope experiments are done to verify the method. Using the method, we find that the atomic diffusion mostly takes place in the unloading stage of the welding process. The diffusion coefficients are collision velocity-dependent, with higher velocities generating larger coefficients. When there is no transverse velocity, the diffusion coefficient is directly proportional to the longitudinal velocity. With the longitudinal velocity fixed, the diffusion coefficient is proportional to the square of the transverse velocity. The thickness of the diffusion layer is calculated from the simulation result, and it is in good agreement with the experiment result. read less USED (high confidence) J. Han, L. Fang, J. Sun, Y. Han, and K. Sun, “Length-dependent mechanical properties of gold nanowires.,” Journal of applied physics. 2012. link Times cited: 31 Abstract: The well-known "size effect" is not only related t… read moreAbstract: The well-known "size effect" is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present paper pays attention to the length-dependent mechanical properties of 〈111〉-oriented single crystal gold nanowires employing the large-scale molecular dynamics simulation. It is discovered that the ultrashort Au nanowires exhibit a new deformation and failure regime-high elongation and high strength. The constrained dislocation nucleation and transient dislocation slipping are observed as the dominant mechanism for such unique combination of high strength and high elongation. A mechanical model based on image force theory is developed to provide an insight to dislocation nucleation and capture the yield strength and nucleation site of first partial dislocation indicated by simulation results. Increasing the length of the nanowires, the ductile-to-brittle transition is confirmed. And the new explanation is suggested in the predict model of this transition. Inspired by the superior properties, a new approach to strengthen and toughen nanowires-hard/soft/hard sandwich structured nanowires is suggested. A preliminary evidence from the molecular dynamics simulation corroborates the present opinion. read less USED (high confidence) L. Shen, “Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates,” Acta Mechanica Sinica. 2012. link Times cited: 9 USED (high confidence) L. Shen, “Combined grain size, strain rate and loading condition effects on mechanical behavior of nanocrystalline Cu under high strain rates,” Acta Mechanica Sinica. 2012. link Times cited: 0 USED (high confidence) P. Jiang, H. Xiang, and R. Xu, “Theoretical and experimental study of the thermal conductivity of nanoporous media,” Science China Technological Sciences. 2012. link Times cited: 9 USED (high confidence) P. Jiang, H. Xiang, and R. Xu, “Theoretical and experimental study of the thermal conductivity of nanoporous media,” Science China Technological Sciences. 2012. link Times cited: 0 USED (high confidence) Y. Lu, J. Song, J. Huang, and J. Lou, “Fracture of Sub‐20nm Ultrathin Gold Nanowires,” Advanced Functional Materials. 2011. link Times cited: 113 Abstract: Fracture of metals at the nanoscale and corresponding failur… read moreAbstract: Fracture of metals at the nanoscale and corresponding failure mechanisms have recently attracted considerable interest. However, quantitative in situ fracture experiments of nanoscale metals are rarely reported. Here it is shown that, under uni‐axial tensile loading, single crystalline ultrathin gold nanowires may fracture in two modes, displaying distinctively different fracture morphologies and ductility. In situ high resolution transmission electron microscopy (HRTEM) studies suggest that the unexpected brittle‐like fracture was closely related to the observed twin structures, which is very different from surface dislocation nucleation/propagation mediated mechanism in ductile fracture mode. Molecular dynamics (MD) simulations further reveal the processes of shear‐induced twin formation and damage initiation at the twin structure/free surface interface, confirming the experimentally observed differences in fracture morphology and ductility. Finally, a fracture criterion based on competition between twin formation and surface dislocation nucleation/propagation as a function of misalignment angle is discussed. read less USED (high confidence) D. Suh and K. Yasuoka, “Nanoparticle growth analysis by molecular dynamics: spherical seed.,” The journal of physical chemistry. B. 2011. link Times cited: 24 Abstract: Three-dimensional condensation on a spherical nanoscale seed… read moreAbstract: Three-dimensional condensation on a spherical nanoscale seed was simulated by classical molecular dynamics. In order to observe the effects of the dimension of seeds and thermodynamic conditions on the condensation characteristics, initial seed size and system supersaturation ratio were the factors that were examined. At supersaturation ratios above the critical value, two stages of nucleation were found to exist within the system, where the first stage is from the seed growth and the second from homogeneous nucleation. Therefore, the growth and homogeneous nucleation characteristics were each decomposed and analyzed separately. The Yasuoka-Matsumoto method was used to calculate the nucleation and growth rate. The homogeneous nucleation characteristics coincided with the classical nucleation theory. The condensation characteristics, however, showed a discrepancy with the modified classical nucleation theory for completely wetted heterogeneous nucleation, where no supersaturation ratio influence could be observed. The seed size was found to have a reciprocal effect on the growth rate, but showed to be insignificant on the homogeneous nucleation characteristics for this system. The critical nucleus size from kinetic analysis showed a greater difference compared to the first nucleation theorem, classical nucleation theory, or free energy analysis. All in all, the classical nucleation theory showed relatively good agreement compared to previous homogeneous nucleation studies by molecular dynamics, but a modification was found to be necessary when applying to heterogeneous growth of nanoparticles. read less USED (high confidence) Z.-L. Lin, Y. Zhang, J.-min Zhang, and K. Xu, “Atomistic simulation of point defects in L10‐type CuAu ordered alloy,” physica status solidi (b). 2011. link Times cited: 4 Abstract: The configurations of point defects and their migration mech… read moreAbstract: The configurations of point defects and their migration mechanisms in L10‐type CuAu ordered alloy have been investigated with the modified analytical embedded atom method. The results show that the antisite defects CuAu (especially) and AuCu are easier to form than Cu and Au monovacancies owing to their lower formation energies. For the divacancies, the Cu–Au divacancy is the most stable configuration among the three types of configurations (Cu–Cu, Au–Au, and Cu–Au divacancies). In five migration mechanisms of either a Cu or an Au monovacancy, the antistructural bridge migration is the most favorable due to its lowest migration energy and the one next‐nearest‐neighbor jump (1NNNJ) migration is the most difficult mechanism but can be achieved by six nearest‐neighbor cyclic jump (S[001]6NNCJ) or bent [001] six nearest‐neighbor cyclic jump (B[001]6NNCJ). For a Cu monovacancy, the favorable migration mechanisms are one nearest‐neighbor jump (1NNJ), B[001]6NNCJ, and S[001]6NNCJ successively; however, for an Au monovacancy, the favorable migration mechanisms are S[001]6NNCJ (or B[001]6NNCJ) and then 1NNJ. read less USED (high confidence) J. Song and D. Srolovitz, “Mechanism for material transfer in asperity contact,” Journal of Applied Physics. 2008. link Times cited: 31 Abstract: We perform a series of molecular dynamics simulations of asp… read moreAbstract: We perform a series of molecular dynamics simulations of asperity contact and separation in a model metallic system for both symmetric and asymmetric asperity geometries, for loading in the [001], [110], and [111] directions, and for systems with different works of adhesion Γ. We examine contact morphology evolution, force-displacement relations, and the quantity of atoms transferred from one surface to the other NT upon separation with a focus on underlying physical mechanisms that control these. We find that there is a critical work of adhesion, below which no plastic deformation occurs on contact separation and a higher one in which plastic deformation occurs but no material transfer occurs. We interpret these within a model for dislocation nucleation at the crack tip. We observe abrupt changes in the amount of material transferred with increasing work of adhesion that represent thresholds for changes in deformation mechanisms. These depend on the geometry of the contact and the crystallographic orientation relative to the loading direction.We perform a series of molecular dynamics simulations of asperity contact and separation in a model metallic system for both symmetric and asymmetric asperity geometries, for loading in the [001], [110], and [111] directions, and for systems with different works of adhesion Γ. We examine contact morphology evolution, force-displacement relations, and the quantity of atoms transferred from one surface to the other NT upon separation with a focus on underlying physical mechanisms that control these. We find that there is a critical work of adhesion, below which no plastic deformation occurs on contact separation and a higher one in which plastic deformation occurs but no material transfer occurs. We interpret these within a model for dislocation nucleation at the crack tip. We observe abrupt changes in the amount of material transferred with increasing work of adhesion that represent thresholds for changes in deformation mechanisms. These depend on the geometry of the contact and the crystallographic orient... read less USED (high confidence) A. Kuksin, V. Stegailov, and A. Yanilkin, “Molecular-dynamics simulation of edge-dislocation dynamics in aluminum,” Doklady Physics. 2008. link Times cited: 62 USED (high confidence) H.-rong Liu, R.-su Liu, A.-L. Zhang, Z. Hou, W. Xin, and Z. Tian, “A simulation study of microstructure evolution during solidification process of liquid metal Ni,” Chinese Physics. 2007. link Times cited: 18 Abstract: A molecular dynamics simulation study has been performed for… read moreAbstract: A molecular dynamics simulation study has been performed for the microstructure evolution in a liquid metal Ni system during crystallization process at two cooling rates by adopting the embedded atom method (EAM) model potential. The bond-type index method of Honeycutt–Andersen (HA) and a new cluster-type index method (CTIM-2) have been used to detect and analyse the microstructures in this system. It is demonstrated that the cooling rate plays a critical role in the microstructure evolution: below the crystallization temperature Tc, the effects of cooling rate are very remarkable and can be fully displayed. At different cooling rates of 2.0 × 1013 K · s−1 and 1.0 × 1012 K · s−1, two different kinds of crystal structures are obtained in the system. The first one is the coexistence of the hcp (expressed by (12 0 0 0 6 6) in CTIM-2) and the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 and 1422 bond-types, and the hcp basic cluster becomes the dominant one with decreasing temperature, the second one is mainly the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 bond-type, and their crystallization temperatures Tc would be 1073 and 1173 K, respectively. read less USED (high confidence) C. M. Doelling, T. Vanderlick, J. Song, and D. Srolovitz, “Nanospot welding and contact evolution during cycling of a model microswitch,” Journal of Applied Physics. 2007. link Times cited: 11 Abstract: The useful lifetime of microelectromechanical system switche… read moreAbstract: The useful lifetime of microelectromechanical system switches is shortened during repetitive contact when the continual making and breaking of an electrical circuit accelerates damage done to the metallic contact points in the switch. In this study the interfacial force microscope is used as a model switch, and we explore the fundamental processes involved in switch failure. We find that repeated indentation (cyclic contact) causes protective coatings (in the form of self-assembled monolayers) to fail allowing metal-metal intimacy and formation of a malleable “nanospot weld.” The weld is stretched during separation of the contacting surfaces, leading to the development of nanoasperities. With the help of atomistic simulations, which provide insight into material transfer and consequential roughening of the surfaces, we show that asperity length grows with continued repetition, drastically changing the resistance of the contact over the lifetime of the switch. Controlling the amount of current passed throu... read less USED (high confidence) Y. Ciftci, K. Çolakoǧlu, S. Kazanç, and S. Özgen, “The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study,” Central European Journal of Physics. 2006. link Times cited: 4 Abstract: This paper describes the effect of pressure on some the mech… read moreAbstract: This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data. read less USED (high confidence) Y. Lee, J. Y. Park, S. Y. Kim, S. Jun, and S. Im, “Atomistic simulations of incipient plasticity under Al(1 1 1) nanoindentation,” Mechanics of Materials. 2005. link Times cited: 134 USED (high confidence) J. Petersen and S. G. Mayr, “Smoothening of internal phase boundaries by ion bombardment,” Journal of Applied Physics. 2005. link Times cited: 1 Abstract: The impact of heavy-ion irradiation on the morphology of bil… read moreAbstract: The impact of heavy-ion irradiation on the morphology of bilayers, which are composed of two immiscible metals, is investigated with the help of experiments and molecular-dynamics computer simulations. Using the model system Ag∕Ni, our main focus lies on the interface roughness of the Ag∕Ni phase boundary and its evolution in the course of ion bombardment. The mechanism which underlies these structural changes is identified as radiation-induced viscous flow—in combination with thermodynamic driving forces due to interface stress. read less USED (high confidence) D. Tománek, “Carbon-based nanotechnology on a supercomputer,” Journal of Physics: Condensed Matter. 2005. link Times cited: 19 Abstract: The quantum nature of phenomena dominating the behaviour of … read moreAbstract: The quantum nature of phenomena dominating the behaviour of nanostructures raises new challenges when trying to predict and understand the physical behaviour of these systems. Addressing this challenge is imperative in view of the continuous reduction of device sizes, which is rapidly approaching the atomic level. Since even the most advanced experimental observations are subject to being fundamentally influenced by the measurement itself, new approaches must be sought to design and test future building blocks of nanotechnology. In this respect, high-performance computing, allowing predictive large-scale computer simulations, has emerged as an indispensable tool to foresee and interpret the physical behaviour of nanostructures, thus guiding and complementing the experiment. This contribution will review some of the more intriguing phenomena associated with nanostructured carbon, including fullerenes, nanotubes and diamondoids. Due to the stability of the sp2 bond, carbon fullerenes and nanotubes are thermally and mechanically extremely stable and chemically inert. They contract rather than expand at high temperatures, and are unparalleled thermal conductors. Nanotubes may turn into ballistic electron conductors or semiconductors, and even acquire a permanent magnetic moment. In nanostructures that form during a hierarchical self-assembly process, even defects may play a different, often helpful role. sp2 bonded nanostructures may change their shape globally by a sequence of bond rotations, which turn out to be intriguing multi-step processes. At elevated temperatures, and following photo-excitations, efficient self-healing processes may repair defects, thus answering an important concern in molecular electronics. read less USED (high confidence) P. Cha, J. Song, T. Vanderlick, and D. Srolovitz, “Molecular dynamics simulation of single asperity contact,” Acta Materialia. 2004. link Times cited: 67 USED (low confidence) S. Meguid, S. I. Kundalwal, and A. Alian, “Role played by phonon drag on accuracy of MD simulations of nanowires due to deficiently selected strain rates,” International Journal of Mechanics and Materials in Design. 2023. link Times cited: 0 USED (low confidence) A. Abedini, A. Malti, A. Kardani, and A. Montazeri, “Probing neck growth mechanisms and tensile properties of sintered multi-nanoparticle Al-Cu systems via MD simulation,” Advanced Powder Technology. 2023. link Times cited: 4 USED (low confidence) I. A. Muscati, F. A. Jahwari, and T. Pervez, “Effect of CNT’s volume fraction on the mechanical properties of CNT reinforced Al/Cu alloy nanocomposite using molecular dynamics simulation,” Materials Today: Proceedings. 2023. link Times cited: 1 USED (low confidence) W. Pang, K. Xin, A. Liu, R. Chen, and S. Yu, “The effect of interface orientation on deformation behavior of Cu/Al multilayer during tensile process,” Materials Today Communications. 2022. link Times cited: 2 USED (low confidence) X. Wang, G.-ping Cheng, Y. Zhang, Y. Wang, W. Liao, and T. A. Venkatesh, “On the Evolution of Nano-Structures at the Al–Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength,” Nanomaterials. 2022. link Times cited: 1 Abstract: Molecular dynamics (MD) simulations are invoked to simulate … read moreAbstract: Molecular dynamics (MD) simulations are invoked to simulate the diffusion process and microstructural evolution at the solid–liquid, cast-rolled Al–Cu interfaces. K-Means clustering algorithm is used to identify the formation and composition of two types of nanostructural features in the Al-rich and Cu-rich regions of the interface (i.e., the intermetallic Al2Cu near the Al-rich interface and the intermetallic Al4Cu9 near the Cu-rich interface). MD simulations are also used to assess the effects of annealing temperature on the evolution of the compositionally graded microstructural features at the Al–Cu interfaces and to characterize the mechanical strength of the Al–Cu interfaces. It is found that the failure of the Al–Cu interface takes place at the Al-rich side of the interface (Al2Cu–Al) which is mechanically weaker than the Cu-rich side of the interface (Cu–Al4Cu9), which is also verified by the nanoindentation studies of the interfaces. Centrosymmetry parameter analyses and dislocation analyses are used to understand the microstructural features that influence deformation behavior leading to the failure of the Al–Cu interfaces. Increasing the annealing temperature reduces the stacking fault density at the Al–Cu interface, suppresses the generation of nanovoids which are precursors for the initiation of fracture at the Al-rich interface, and increases the strength of the interface. read less USED (low confidence) A. Bayazitov, D. Bachurin, Y. V. Bebikhov, E. Korznikova, and S. Dmitriev, “Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper,” Materials. 2022. link Times cited: 0 Abstract: In this work, the mass transfer along an octahedral channel … read moreAbstract: In this work, the mass transfer along an octahedral channel in an fcc copper single crystal is studied for the first time using the method of molecular dynamics. It is found that the initial position of the bombarding atom, outside or inside the crystal, does not noticeably affect the dynamics of its motion. The higher the initial velocity of the bombarding atom, the deeper its penetration into the material. It is found out how the place of entry of the bombarding atom into the channel affects its further dynamics. The greatest penetration depth and the smallest dissipation of kinetic energy occurs when the atom moves exactly in the center of the octahedral channel. The deviation of the bombarding atom from the center of the channel leads to the appearance of other velocity components perpendicular to the initial velocity vector and to an increase in its energy dissipation. Nevertheless, the motion of an atom along the channel is observed even when the entry point deviates from the center of the channel by up to 0.5 Å. The dissipated kinetic energy spent on the excitation of the atoms forming the octahedral channel is nearly proportional to the deviation from the center of the channel. At sufficiently high initial velocities of the bombarding atom, supersonic crowdions are formed, moving along the close-packed direction 〈1¯10〉, which is perpendicular to the direction of the channel. The results obtained are useful for understanding the mechanism of mass transfer during ion implantation and similar experimental techniques. 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) H. Wang, Z. Dong, S. Yuan, X. Guo, R. Kang, and Y. Bao, “Effects of tool geometry on tungsten removal behavior during nano-cutting,” International Journal of Mechanical Sciences. 2022. link Times cited: 19 USED (low confidence) A. Abedini, A. Montazeri, A. Malti, and A. Kardani, “Mechanical properties are affected by coalescence mechanisms during sintering of metal powders: Case study of Al-Cu nanoparticles by molecular dynamics simulation,” Powder Technology. 2022. link Times cited: 12 USED (low confidence) H. Liu, Y.-bo Guo, and Y. Du, “The removal mechanism transformation from crystalline to amorphous in nano-machining Cu-Al alloy,” Materials Today Communications. 2022. link Times cited: 6 USED (low confidence) A. Nikonov, D. Lychagin, A. Bibko, and O. Novitskaya, “Growth and Deformation Simulation of Aluminum Bronze Grains Produced by Electron Beam Additive Manufacturing,” Metals. 2022. link Times cited: 4 Abstract: When working out 3D building-up modes, it is necessary to pr… read moreAbstract: When working out 3D building-up modes, it is necessary to predict the material properties of the resulting products. For this purpose, the crystallography of aluminum bronze grains after electron beam melting has been studied by EBSD analysis methods. To estimate the possibility of sample form changes by pressure treatment, we simulated structural changes by the method of molecular dynamics during deformation by compression of individual grains of established growth orientations. The analysis was carried out for free lateral faces and grain deformation in confined conditions. Simulation and experiments on single crystals with free lateral faces revealed the occurrence of stepwise deformation in different parts of the crystal and its division into deformation domains. Each domain is characterized by a shear along a certain slip system with the maximum Schmidt factor. Blocking the shear towards the lateral faces leads to selectivity of the shear along the slip systems that provide the required shape change. Based on the simulation results, the relationship between stress–strain curves and structural characteristics is traced. A higher degree of strain hardening and a higher density of defects were found upon deformation in confined conditions. The deformation of the columnar grains of the built material occurs agreed with the systems with the maximum Schmidt factor. read less USED (low confidence) J. Zhang, A. Mao, J. Wang, C. Liu, J. Xie, and Y. Jia, “Grain boundary heredity from Cu/Al solid–liquid interface via diffusion during the solidification processes,” Chemical Physics. 2022. link Times cited: 1 USED (low confidence) N. La-ongtup, S. Wannapaiboon, P. Pinyou, W. Wattanathana, and Y. Hanlumyuang, “Effects of Re on Vacancy Mobility in a Ni-Re System: An Atomistic Study,” Journal of Chemistry. 2021. link Times cited: 0 Abstract: The performance of modern Ni-based superalloys depends criti… read moreAbstract: The performance of modern Ni-based superalloys depends critically on the kinetic transport of point defects around solutes such as rhenium. Here, we use atomistic calculations to study the diffusion of vacancy in the low-concentration limit, using the crystalline fcc-framework nickel as a model. On-the-fly kinetic Monte Carlo is combined with an efficient energy-valley search to find energies of saddle points, based on energetics from the embedded atom method. With this technique, we compute the local energy barriers to vacancy hopping, tracer diffusivities, and migration energies of the low-concentration limit of Ni-Re alloys. It was estimated that the computed diffusion rates are comparable to the reported rates. The presence of Re atoms affects the difference between the energy of the saddle point and the initial energy of point defect hopping. In pure Ni, this difference is about 1 eV, while at 9.66 mol% Re, the value is raised to about 1.5 eV. The vacancy migration energy of vacancy in the 9.66 mol % Re sample is raised above that of pure Ni. Our findings demonstrate that even in the low-concentration limit, Re solute atoms continue to play a crucial role in the mobility of the vacancies. read less USED (low confidence) O. Mypati, P. P. Kumar, P. Iqbal, S. K. Pal, and P. Srirangam, “Molecular dynamics simulation of atomic diffusion in friction stir spot welded Al to Cu joints,” Mechanics of Advanced Materials and Structures. 2021. link Times cited: 8 Abstract: Dissimilar metals joining, especially Aluminum (Al) to coppe… read moreAbstract: Dissimilar metals joining, especially Aluminum (Al) to copper (Cu), have gained importance in batteries for electric vehicles. Although friction stir spot welding (FSSW) has recently been used for welding dissimilar materials, progress has been very slow toward understanding the effect of temperature on diffusion condition between the two materials with the same FCC crystal structure. The thermo-mechanical modeling has been used to define the trajectory of Al and Cu particles at the weld interface, but it had a limitation to quantified the diffusion coefficient. Hence, the molecular dynamics (MD) study has been used to investigate the atomic interdiffusion of Al and Cu. The transmission electron microscopy results are used to validate the MD simulation outcome to understand the formation of dislocations and intermetallic compounds. The MD results implicated the formation of γ-phase (BCC), i.e., Al4Cu9 IMC toward the Cu side. Further, the In-situ investigation of non-FCC phase formation at FSSW condition has also been studied. read less USED (low confidence) Q. Ma, C. Song, J. Zhou, L. Zhang, and H. Ji, “Dynamic Weld evolution during ultrasonic welding of Cu–Al joints,” Materials Science and Engineering: A. 2021. link Times cited: 21 USED (low confidence) Q.-hua Li et al., “Effects of Welding Parameter on Atom‐Scale Interfacial Diffusion Behavior of Al/Cu Dissimilar Friction Stir Welding,” physica status solidi (b). 2021. link Times cited: 3 Abstract: The partial weak bonding phenomenon induced by an unsuitable… read moreAbstract: The partial weak bonding phenomenon induced by an unsuitable welding parameter often occurs at the joint interface of Al/Cu dissimilar friction stir welding (FSW). Diffusion time, temperature, and pressure are the main factors that affect the diffusion behavior at the interface. Therefore, molecular dynamics (MD) simulation is used to investigate the influence mechanism of these factors from the perspectives of diffusion thickness, total energy, and volume. The diffusion time and the temperature affect the diffusion thickness significantly, whereas external pressure has little impact. The variations of total energy and volume consist of two stages, which are caused by the combined effects of lattice transformation and atomic diffusion. The variation processes of total energy and volume are accelerated with the increase in temperature due to a higher diffusion velocity, and it is delayed by external pressure at a higher temperature because the lattice transformation is inhibited. These findings are beneficial to the choice of welding parameters in actual production. read less USED (low confidence) Y. Jiang et al., “Temperature Effects of Water-Metallic Interface Energies and Their Influence on Contact Angle Test for Surface Cleanliness: A Combined Experimental and Molecular Simulation Study.” 2021. link Times cited: 0 Abstract:
To ensure the effectiveness of the high-power-laser facili… read moreAbstract:
To ensure the effectiveness of the high-power-laser facilities, the cleanliness of metal parts is of significance. In this paper, molecular modelings combined with contact angle tests were performed, in order to investigate the temperature effects of water-metallic interface energies and their influence on the tests for surface cleanliness. As results, the attractive forces were found between water and metallic surfaces, in which van der Waals forces contribute most, and the energies raised with elevated temperatures from 291 K to 303 K; meanwhile, the contact angle tests show both the Al and Fe components are hydrophilic, and the contact angle reduced with elevated temperatures; furthermore, correlations can be found between the energy change and the contact angle at varying temperatures. These conclusions are helpful in the accurate testing of surface cleanliness for optical scientific facilities. read less USED (low confidence) S. Oyinbo, T. Jen, P. Oviroh, and Q. Gao, “Nanoindentation study in cold gas dynamic sprayed thin films using molecular dynamics simulation,” Materials Today: Proceedings. 2021. link Times cited: 3 USED (low confidence) S. Oyinbo and T. Jen, “Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium-copper composite metal membrane (CMM): A cold gas dynamic spray (CGDS) process,” Computational Materials Science. 2020. link Times cited: 21 USED (low confidence) S. Oyinbo, T. Jen, Y. Zhu, J. Ajiboye, and S. Ismail, “Atomistic simulations of interfacial deformation and bonding mechanism of Pd-Cu composite metal membrane using cold gas dynamic spray process,” Vacuum. 2020. link Times cited: 8 USED (low confidence) S. Mojumder, M. Mahboob, and M. Motalab, “Atomistic and finite element study of nanoindentation in pure aluminum,” Materials Today Communications. 2020. link Times cited: 10 USED (low confidence) X. Tian, J. Cui, M. Yang, K. Ma, and M. Xiang, “Molecular dynamics simulations on shock response and spalling behaviors of semi-coherent 111 Cu-Al multilayers,” International Journal of Mechanical Sciences. 2020. link Times cited: 31 USED (low confidence) A. Mao et al., “The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study,” Results in physics. 2020. link Times cited: 40 USED (low confidence) W. Xie and F. Fang, “Effect of tool edge radius on material removal mechanism in atomic and close-to-atomic scale cutting,” Applied Surface Science. 2020. link Times cited: 25 USED (low confidence) P. Polyakova, K. Nazarov, R. Khisamov, and J. Baimova, “Molecular dynamics simulation of structural transformations in Cu-Al system under pressure,” Journal of Physics: Conference Series. 2020. link Times cited: 4 Abstract: Aluminium-copper (Al–Cu) compounds are one of the most-studi… read moreAbstract: Aluminium-copper (Al–Cu) compounds are one of the most-studied precipitation-strengthened alloy systems. Mechanical properties of Cu-Al systems considerably dependent on the phase composition. Excellent properties primarily depend on the intrinsic microstructures formed during processing stages, particularly the precipitated phases or the so-called intermetallics, along with various defects and impurity segregation, have important influences on the composite strength. Study of fabrication techniques to obtain composites with improved mechanical properties, careful investigation of phase composition, dynamics and kinetics are of high importance. Molecular dynamics simulation is used to study on the atomistic level the process of formation of Al/Cu composite from two initially separated crystals by severe plastic deformation. The proposed model is the simplification of scenario, experimentally observed previously. However, even in such a simple model, understanding of the mechanisms underlying in the process of composite formation can be obtained. read less USED (low confidence) W. Wei, L. C. Liu, H. Gong, M. Song, M. Chang, and D. C. Chen, “Fundamental mechanism of BCC-FCC phase transition from a constructed PdCu potential through molecular dynamics simulation,” Computational Materials Science. 2019. link Times cited: 20 USED (low confidence) Z. Hao, R. Cui, Y. Fan, and J. Lin, “Diffusion mechanism of tools and simulation in nanoscale cutting the Ni–Fe–Cr series of Nickel-based superalloy,” International Journal of Mechanical Sciences. 2019. link Times cited: 43 USED (low confidence) C. Oberdorfer, T. Withrow, L.-J. Yu, K. Fisher, E. Marquis, and W. Windl, “Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions,” Materials Characterization. 2018. link Times cited: 19 USED (low confidence) S. Ozgen, O. Orhan, C. Canbay, G. F. Brazolin, and R. Silva, “Investigation of grain formation mechanism in CuAl shape memory alloy by molecular dynamic simulation.” 2018. link Times cited: 1 USED (low confidence) M. Kozłowski, D. Scopece, J. Janczak-Rusch, L. Jeurgens, R. Abdank-Kozubski, and D. Passerone, “Validation of an Embedded-Atom Copper Classical Potential via Bulk and Nanostructure Simulations,” Diffusion Foundations. 2017. link Times cited: 0 Abstract: The validation of classical potentials for describing multic… read moreAbstract: The validation of classical potentials for describing multicomponent materials in complex geometries and their high temperature structural modifications (disordering and melting) requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions, like it is the case of the embedded atom scheme. The present paper addresses the former task for an embedded atom potential for copper, namely the widely adopted parametrization by Zhou, through application to bulk, surface and nanocluster systems. It is found that the melting point is underestimated by 200 degrees with respect to experiment, but structural and temperature-dependent properties are otherwise faithfully reproduced. read less USED (low confidence) A. A. Ebel and A. Mayer, “Molecular dynamic investigations of the shock pulses interaction with nanostructured free surface of a target,” Journal of Physics: Conference Series. 2016. link Times cited: 1 Abstract: We performed the molecular dynamic simulations of the high-v… read moreAbstract: We performed the molecular dynamic simulations of the high-velocity impact of thin copper impactor with copper targets with both flat and nanostructured rear surface. It is shown that the spall fracture threshold can be increased due to the presence of nanostructures on the rear surface of target. Presence of protrusions changes the stress state and provokes an intensive plastic deformation. As a result, a part of the compression pulse energy dissipates due to the plastic deformation in this surface layer. It leads to decrease of the tensile wave amplitude and, consequently, an increase of the spallation threshold in terms of the incident shock wave intensity. The threshold increase is essential if the protrusion height is about the compression pulse width, which is controlled by the impactor thickness first of all. read less USED (low confidence) J. Li, Q. Fang, B. Liu, and Y.-wen Liu, “The effects of pore and second-phase particle on the mechanical properties of machining copper matrix from molecular dynamic simulation,” Applied Surface Science. 2016. link Times cited: 28 USED (low confidence) Q. Zhou, S. Li, P. Huang, K. Xu, F. Wang, and T. Lu, “Strengthening mechanism of super-hard nanoscale Cu/Al multilayers with negative enthalpy of mixing,” APL Materials. 2016. link Times cited: 9 Abstract: We present unusual high hardness (up to 7.7 GPa) achieved in… read moreAbstract: We present unusual high hardness (up to 7.7 GPa) achieved in Cu/Al multilayers relative to monolithic Cu and Al films (∼2 GPa and ∼1 GPa, respectively). Nanotwins and stacking faults (SFs) were proposed to be the main contributors of hardness enhancement, especially when h < 5 nm. Using molecular dynamics simulations of deposition, we demonstrated that intermixing near Cu/Al interface was paramount in stabilizing the SFs in both Cu and Al layers. Our experimental results indicated that the high strength caused by layer intermixing was in sharp contrast to the general belief that only sharp interface structures could strengthen the multilayers. read less USED (low confidence) Q.-N. Fan, C.-yu Wang, and T. Yu, “Construction of ternary Ni–Al–Ta potential and its application in the effect of Ta on [1 1 0] edge dislocation slipping in γ′(Ni3Al),” Computational Materials Science. 2016. link Times cited: 2 USED (low confidence) B. Romanowski, D. Chrobak, J. Räisänen, and R. Nowak, “Elasticity and Debye temperature of defected fcc crystals (AlCu3, Al, Cu): Molecular dynamics and first-principles calculations,” Computational Materials Science. 2015. link Times cited: 6 USED (low confidence) L. Deng, H. Deng, J.-feng Tang, X. Zhang, S. Xiao, and W. Hu, “Monte Carlo simulations of strain-driven elemental depletion or enrichment in Cu95Al5 and Cu90Al10 alloys,” Computational Materials Science. 2015. link Times cited: 1 USED (low confidence) Y. Cao, J. Zhang, C. Wu, and F. Yu, “Effect of incident angle on thin film growth: A molecular dynamics simulation study,” Thin Solid Films. 2013. link Times cited: 17 USED (low confidence) S. Yu, B. Bahrim, B. Makarenko, and J. Rabalais, “Dynamics conditions for channeling during H− scattering on Cu(111),” Surface Science. 2013. link Times cited: 3 USED (low confidence) J. Cai, Y. Wang, and Z.-wei Huang, “Effect of size on energy and elastic constants of Ni nanoparticles studied using the embedded-atom method,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 4 Abstract: Using the embedded-atom method potential, the energy and ela… read moreAbstract: Using the embedded-atom method potential, the energy and elastic constants of Ni nanoparticles are investigated as a function of size. It is found that a simple formula derived from the total energy can be used to explain the change characteristics of the size-dependent energy and C11 and C44 of Ni nanoparticles. The change characteristics of the size-dependent C12 are slightly different from the situation of C11 and C44 and they perhaps depend on its strain character when the nanoparticle is larger than ∼2.0 nm in size. It is also found that a transition occurs from a fast change of these size-dependent properties to a slow one. Such a transition occurs at ∼1.5 nm in size for the nanoparticles, i.e. the energy and elastic constants of Ni nanoparticles show approximately no change as long as their size is larger than 2 nm. It is also demonstrated that when the size of the nanoparticle is large enough (>20 nm) the calculated elastic constants and the cohesive energy are in agreement with those of their respective bulk counterpart. read less USED (low confidence) M. Lim and Z. Zhong, “The effect of carbon nanotube chirality on the spiral flow of copper atoms in their cores,” Materials Chemistry and Physics. 2012. link Times cited: 0 USED (low confidence) X. Bai, J. Li, Y. Dai, and B. Liu, “Structural and elastic properties of Pd–Zr compounds studied by ab initio calculation,” Intermetallics. 2012. link Times cited: 13 USED (low confidence) H. Eid, G. Adams, N. McGruer, A. Fortini, S. Buldyrev, and D. Srolovitz, “A Combined Molecular Dynamics and Finite Element Analysis of Contact and Adhesion of a Rough Sphere and a Flat Surface,” Tribology Transactions. 2011. link Times cited: 27 Abstract: A combined molecular dynamics and finite element model and s… read moreAbstract: A combined molecular dynamics and finite element model and simulation of contact and adhesion between a rough sphere and a flat surface has been developed. This model uses the results of molecular dynamics (MD) simulations, obtained using an embedded atom potential, of a nanoscale Ru-Ru asperity contact. A continuum finite element model of an elastic–plastic microscale Ru-Ru contact bump is then created. In this model, the surface roughness is represented by a system of nanoscale asperities, each of which is represented by a nonlinear hysteretic force vs. distance relationship. The nonlinear hysteretic character of these relations is determined from curve-fits of the MD results. Load vs. interference and contact area vs. interference are determined using this two-scale model for loading and unloading. Comparisons with a single-scale continuum model show that the effect of the nanoscale asperities is to reduce both the adhesion and the real area of contact. The choice of Ru as the material for this work is due to its relevance in microswitches. read less USED (low confidence) C. Chang, “Molecular Dynamics Simulation of Aluminium Thin Film Surface Activated Bonding,” Key Engineering Materials. 2011. link Times cited: 0 Abstract: This study used molecular dynamics simulations with an embed… read moreAbstract: This study used molecular dynamics simulations with an embedded-atom method (EAM) potential to investigate the effect of surface roughness on the surface activated bonding (SAB) of aluminium thin films. The simulations started with the bonding process and followed by the tensile test for estimating bonding strength. By averaging the atomic stresses over the entire system, the stress-time curves for the bonded films under a tensile condition were predicted. Moreover, the evolution of the crystal structure in the local atomic order was examined by the common neighbour analysis. The simulated results show that the decrease in the surface roughness of thin film improves the bonding strength. The observed recrystallization processes inside the bonded thin films also reveal that the plastic deformation of the aluminium surface due to atomic attracting force compensates surface roughness. read less USED (low confidence) L. Deng, W. Hu, H. Deng, S. Xiao, and J.-feng Tang, “Au–Ag Bimetallic Nanoparticles: Surface Segregation and Atomic-Scale Structure,” Journal of Physical Chemistry C. 2011. link Times cited: 99 Abstract: Monte Carlo simulations were performed to study systematical… read moreAbstract: Monte Carlo simulations were performed to study systematically the surface segregation behaviors and atomic-scale structural features of Au–Ag nanoparticles for a range of alloy compositions, particle sizes, and temperatures. Segregation of Ag to the surface was observed in all the particles considered. The surface segregation was promoted by increasing the particle sizes or Ag compositions and decreasing nanoparticles’ temperatures. It was found that the most stable mixing patterns are the onionlike structure with Ag-rich shell for small particles, and the alloyed-core/layered-shell structure for large particles. Accordingly, the calculated alloying extents based on Monte Carlo simulations are consistent with experimental EXAFS analysis, which indicates more obvious alloying features in nanoparticles with larger sizes or at higher temperatures, and more obvious segregated features in nanoparticles under the opposite conditions. The size distribution of Au ensembles on different coordinated sites was anal... read less USED (low confidence) A. Bolesta and V. Fomin, “Molecular dynamics simulation of uniaxial deformation of thin Cu film and Al-Cu heterostructure,” Physical Mesomechanics. 2011. link Times cited: 1 USED (low confidence) F. Wang, J.-min Zhang, Y. Zhang, and V. Ji, “Structural properties and diffusion processes of the Cu3Au (0 0 1) surface,” Applied Surface Science. 2010. link Times cited: 5 USED (low confidence) Y. Cao, J. Zhang, T. Sun, Y. Yan, and F. Yu, “Atomistic study of deposition process of Al thin film on Cu substrate,” Applied Surface Science. 2010. link Times cited: 26 USED (low confidence) S. Zhao, J. Li, and B.-xin Liu, “Formation of the Ni―Zr―Al Ternary Metallic Glasses Investigated by Interatomic Potential through Molecular Dynamic Simulation,” Journal of the Physical Society of Japan. 2010. link Times cited: 7 Abstract: Under the framework of second moment approximation of the ti… read moreAbstract: Under the framework of second moment approximation of the tight binding theory, a realistic interatomic potential is first developed for the Ni–Zr–Al ternary metal system and then applied to predict the glass-forming ability of the system through molecular dynamics simulation. It is found that when the composition falls into the hexagonal region defined by six vertexes of Ni 20 Zr 80 Al 0 , Ni 0 Zr 65 Al 35 , Ni 0 Zr 25 Al 75 , Ni 20 Zr 0 Al 80 , Ni 40 Zr 0 Al 60 , and Ni 77 Zr 23 Al 0 , the super-saturated solid solution becomes unstable and spontaneously turns into the disorder state, i.e., the metallic glass state. The defined composition region could be considered as a quantitative glass-forming ability, within which the Ni–Zr–Al ternary metallic glass is predicted to be energetically favored to form. Interestingly, the prediction based on the interatomic potential matches well with experimental observations. read less USED (low confidence) X. Zhao, J. Li, T. A. Yeung, C. Kam, Q.-H. Chen, and C. Sun, “Phonon transport in atomic chains coupled by thermal contacts: The role of buffer layer,” Journal of Applied Physics. 2010. link Times cited: 9 Abstract: In this work, ballistic phonon transport in atomic chain nan… read moreAbstract: In this work, ballistic phonon transport in atomic chain nanostructures is investigated by atomic nonequilibrium Green’s functions and embedded atom method. Bond length and strength modification in atomic chain (low-dimensional structure) was taken into consideration by using bond-order-length-strength correlation premise. We especially focus on the contact interface effects on phonon transmission and thermal conductance. It is found that the contact interfaces between an atomic chain and contact reservoir, i.e., neck region or buffer layers, play an important role in phonon transport. The more buffer layers the less thermal conductance. read less USED (low confidence) S. Psakhie, A. V. Zheleznyakov, I. Konovalenko, G. E. Rudenskii, and K. Zolnikov, “Influence of structure defects on behavior of unclosed crystal nanostructures,” Russian Physics Journal. 2009. link Times cited: 5 USED (low confidence) M. Lim and Z. Zhong, “Molecular dynamics analyses of an Al(110) surface,” Physica A-statistical Mechanics and Its Applications. 2009. link Times cited: 15 USED (low confidence) H. Cheng, Y. Lü, and M. Chen, “Interdiffusion in liquid Al-Cu and Ni-Cu alloys.,” The Journal of chemical physics. 2009. link Times cited: 28 Abstract: The interdiffusion processes in liquid Al-Cu and Ni-Cu alloy… read moreAbstract: The interdiffusion processes in liquid Al-Cu and Ni-Cu alloys are studied by using molecular dynamics simulation method. The Maxwell-Stefan (MS) diffusivities are calculated over a wide composition range with both the Green-Kubo method and the Darken relation. Comparisons show that the Darken relation predicts well the MS diffusivity for Ni-Cu alloy, while overestimates the value for Al-Cu alloy, especially in the medium concentration region. Based on the calculated MS diffusivities and the activities of the alloys, the Fickian interdiffusivities are predicted. The results show strong dependences on the compositions of the alloys. In addition, the Fickian interdiffusivities of Al(60)Cu(40) and Ni(50)Cu(50) melts as a function of undercooling are estimated, which is proved to be beneficial in improving the quantitative predictions of dendrite growth velocity in solidification. read less USED (low confidence) A. Bolesta and V. Fomin, “Molecular dynamics simulation of sphere indentation in a thin copper film,” Physical Mesomechanics. 2009. link Times cited: 22 USED (low confidence) H.-Y. Wang et al., “Atomistic simulations of the elastic properties of helium bubble embedded aluminum,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2009. link Times cited: 11 USED (low confidence) B. Zheng, Y. N. Wang, M. Qi, and C. L. Chen, “An examination of surface stress effects and deformation mechanisms in Al–Cu nanowires,” Modelling and Simulation in Materials Science and Engineering. 2008. link Times cited: 5 Abstract: A molecular dynamics simulation was utilized to study AlCu a… read moreAbstract: A molecular dynamics simulation was utilized to study AlCu and AlCu3 nanowires. The simulation results showed that surface stress can force AlCu nanowires into high-elastic states and induce slip and clusters in AlCu3 nanowires. Two distinct types of deformation mechanisms were observed. One is that the AlCu nanowires underwent the changes of elastic deformation, amorphous transition, necking and breaking. The other is because the {1 0 1} twinning and crystal region coexist, the calculated tensile curves of AlCu3 nanowires also show many yield points, and unloading can lead to elastic recovery of 4–9%. It implies that AlCu3 nanowires are usable even after external shock waves. This work indicates that changing atomic proportions in alloy nanowires can be utilized to control the deformation mechanism upon loading. read less USED (low confidence) E. Rabkin, H. Nam, and D. Srolovitz, “Atomistic simulation of the deformation of gold nanopillars,” Acta Materialia. 2007. link Times cited: 110 USED (low confidence) K.-H. Hong, J. Yoon, and P. Cha, “Influence of epitaxial strain on the terrace and inter-layer diffusions in metal epitaxy,” Applied Surface Science. 2006. link Times cited: 2 USED (low confidence) G. Ning and L. Wensheng, “Calculation of Elastic Constants of Ag/Pd Superlattice Thin Films by Molecular Dynamics with Many-Body Potentials,” Chinese Physics Letters. 2006. link Times cited: 3 Abstract: The calculation of elastic constants of Ag/Pd superlattice t… read moreAbstract: The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength Λ of the films, which is consistent with experiments. However, the change of C11 and C55 with Λ is found to be around the values determined by a rule of mixture using bulk elastic constants of metals. No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively. read less USED (low confidence) K. Moriguchi and M. Igarashi, “Correlation between lattice-strain energetics and melting properties: Molecular dynamics and lattice dynamics using EAM models of Al,” Physical Review B. 2006. link Times cited: 14 USED (low confidence) S. Kazanç, Y. Ciftci, K. Çolakoǧlu, and S. Ozgen, “Temperature and pressure dependence of the some elastic and lattice dynamical properties of copper : a molecular dynamics study,” Physica B-condensed Matter. 2006. link Times cited: 11 USED (low confidence) R. Zhang, J. Li, and B.-xin Liu, “Dual-Phase Metallic Glass and its Two-Dimensional Fractal Morphology,” Journal of the Physical Society of Japan. 2005. link Times cited: 4 Abstract: A dual-phase Y–W metallic glass is observed in nanoscaled Y–… read moreAbstract: A dual-phase Y–W metallic glass is observed in nanoscaled Y–W multilayered films upon 200 keV xenon ion irradiation. Diffraction analysis and bright field images reveal that the metallic glass consists of separated glass phases evolved from the Y and W lattices, respectively, through spinodal decomposition, and that the glass features a two-dimensional fractal morphology consisting of the W-based glass phase branches sitting on the Y-based glass substrate. The fractal dimension is determined to be 1.75 ±0.05, suggesting that the fractal is grown through a cluster-diffusion-limited-aggregation model. Moreover, based on a newly derived n-body Y–W potential, atomistic simulations confirm the possibility of metallic glass formation in the equilibrium immiscible Y–W system. read less USED (low confidence) H. Gong and B. Liu, “Influence of interfacial texture on solid-state amorphization and associated asymmetric growth in immiscible Cu-Ta multilayers,” Physical Review B. 2004. link Times cited: 8 Abstract: For the immiscible Cu-Ta system, a Finnis-Sinclair potential… read moreAbstract: For the immiscible Cu-Ta system, a Finnis-Sinclair potential is constructed and proven to be realistic in reproducing some static properties of the system. Applying the potential, molecular dynamics simulations reveal that among the nine $\mathrm{Cu}∕\mathrm{Ta}$ interfaces stacked by possible combinations of the (100), (110), and (111) atomic planes, the Ta (110) plane could remain stable up to a temperature of $600\phantom{\rule{0.2em}{0ex}}\ifmmode^\circ\else\textdegree\fi{}\mathrm{C}$, while the Cu (111) plane could remain unchanged only if combined with the Ta (100) and (110) planes. Simulations also show that for the other $\mathrm{Cu}∕\mathrm{Ta}$ interfaces, the interface energy serves as the driving force for interdiffusion of the Cu and Ta atoms across the interface, resulting in solid-state amorphization. Interestingly, it is calculated that the amorphization energy of Cu is smaller than that of Ta, thus resulting in an asymmetric growth behavior of the amorphous interlayer, i.e., amorphization of the Cu lattice is easier and faster than that of the Ta lattice. In general, the agreement between the simulation results and experimental observations is fairly good. read less USED (low confidence) L. Wang, X. Liu, and Y. Zhang, “The structure and transport property of liquid Al with different EAM model,” Physica B-condensed Matter. 2004. link Times cited: 4 USED (low confidence) X. J. Han, M. Chen, and Z. Guo, “Thermophysical properties of undercooled liquid Au-Cu alloys from molecular dynamics simulations,” Journal of Physics: Condensed Matter. 2004. link Times cited: 30 Abstract: The density and the specific heat of liquid Au–Cu alloy abov… read moreAbstract: The density and the specific heat of liquid Au–Cu alloy above and below the melting temperature are investigated in a wide composition range via constant temperature and constant pressure molecular dynamics simulations. The atomic interaction of the alloy is described with the embedded-atom method (EAM). The equilibrium melting temperature is evaluated from the change in the growth direction of a crystal–liquid sandwich structure under annealing. The simulated density of the Au–Cu alloy increases linearly with decrease of the temperature, whereas the specific heat remains constant over the entire temperature range of 900–1900 K. The excess volume is calculated according to the predicted density of Au–Cu alloy. The negative value of the excess volume and the exponential concentration dependence of the specific heat indicate that the Neumann–Kopp rule does not apply to the Au–Cu binary alloy system. read less USED (low confidence) H. Gong, L. Kong, W. Lai, and B. Liu, “Glass-forming ability determined by an n-body potential in a highly immiscible Cu-W system through molecular dynamics simulations,” Physical Review B. 2003. link Times cited: 16 Abstract: With an important aid from ab initio calculations, an n-body… read moreAbstract: With an important aid from ab initio calculations, an n-body potential is constructed under the embedded atom method for a highly immiscible Cu-W system characterized by a positive heat of formation of +33 kJ/mol. The obtained potential is capable of reproducing some realistic physical properties, such as cohesive energies and lattice constants, etc., of Cu and W, as well as two nonequilibrium ${\mathrm{Cu}}_{3}\mathrm{W}$ and CuW compounds. Applying the potential, molecular dynamics simulations using solid solution models are conducted to calculate the critical solid solubility, at which a metallic glass transition takes place, thus determining the glass-forming range of the Cu-W system to be from 20 to 65 at. % of W, which is in good agreement with the experimental results. Interestingly, an abnormally large volume expansion in association with the transition is found to be within 6.9\char21{}13.1% in the Cu-W system and it is much greater than the typical value of 1\char21{}2% frequently observed in the systems with negative heats of formation. read less USED (low confidence) Y. Yang, N. Sekimura, and H. Abe, “MD Simulation of the Behavior of Small Dislocation Loops in Irradiated Metal During Deformation,” Fusion Science and Technology. 2003. link Times cited: 1 Abstract: In this study, MD simulations of compression process were ca… read moreAbstract: In this study, MD simulations of compression process were carried for copper lattices with an interstitial type Frank loops. Slipping of prismatic dislocations was not observed for loops whose size ranges from 0.5nm to 3.6nm. For loops with a size of 0.5nm, atoms in loops were squeezed into the neighboring layer to form crowdion bundles along <110> directions, and then swept away by further deformation. For loops larger than 2nm, the movements of atoms in faulted layer were not homogeneously in one direction during elastic deformation process, its extrinsic stacking was broken into two intrinsic ones exist on two successive planes. After yielding the slipping on these two successive planes accommodated the plastic deformation and broke up the loop. The results in this work proved that, for low stacking fault energy FCC metals such as copper and stainless steel, to describe their deformation mechanism after neutron or heavy ion irradiation, unfaulting and prismatic slipping mechanism cannot apply for interstitial Frank loops, and the behavior of these loops have dependence on their size and Schmid factor. read less USED (low confidence) F. Cherne and P. Deymier, “Calculation of the transport properties of liquid aluminum with equilibrium and non-equilibrium molecular dynamics,” Scripta Materialia. 2001. link Times cited: 32 USED (low confidence) B. Liu, W. Lai, and Q. Zhang, “Irradiation induced amorphization in metallic multilayers and calculation of glass-forming ability from atomistic potential in the binary metal systems,” Materials Science & Engineering R-reports. 2000. link Times cited: 199 USED (low confidence) Z. Hua-jin, Z. Jijun, N. Guoquan, Z. Ru-fang, W. Guanghou, and W. Yu-zhu, “Role of Cluster Geometry in Evolution of Electronic Structures of Small Aluminum Clusters,” Chinese Physics Letters. 1997. link Times cited: 1 Abstract: The electronic structures of small aluminum clusters, Aln (n… read moreAbstract: The electronic structures of small aluminum clusters, Aln (n = 5 - 24), are investigated by a localized-orbital theory based on the tight-binding approximation. Magic-numbered clusters each exhibit a HOMO-LUMO gap maximum, and simultaneously an s-p gap minimum, but not necessarily an ionization potential maximum, where HOMO-LUMO gap denotes the energy gap between the highest occupied orbital and the lowest unoccupied orbital of the cluster. Also revealed is an irregular odd-even alternation in HOMO-LUMO gaps for Aln (n = 7 - 24). Cluster geometry either contributes to or dominates these findings. read less USED (low confidence) Y. Yun et al., “The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys: A molecular dynamics simulation study in a binary model system,” Intermetallics. 2018. link Times cited: 4 USED (low confidence) A. A. Ebel and A. Mayer, “Influence of deposited nanoparticles on the spall strength of metals under the action of picosecond pulses of shock compression,” Journal of Physics: Conference Series. 2018. link Times cited: 3 Abstract: Molecular dynamic simulations of the generation and propagat… read moreAbstract: Molecular dynamic simulations of the generation and propagation of shock pulses of picosecond duration initiated by nanoscale impactors, and their interaction with the rear surface is carried out for aluminum and copper. It is shown that the presence of deposited nanoparticles on the rear surface increases the threshold value of the impact intensity leading to the rear spallation. The interaction of a shock wave with nanoparticles leads to severe plastic deformation in the surface layer of the metal including nanoparticles. A part of the compression pulse energy is expended on the plastic deformation, which suppresses the spall fracture. Spallation threshold substantially increases at large diameters of deposited nanoparticles, but instability develops on the rear surface of the target, which is accompanied by ejection of droplets. The instability disrupts the integrity of the rear surface, though the loss of integrity occurs through the ejection of mass, rather than a spallation. read less USED (low confidence) N. Yedla, M. Meraj, P. Gupta, V. Sarat, A. Kabi, and S. Pal, “The effect of nano-void on deformation behaviour of Al-Cu intermetallic thin film compounds,” Revue De Metallurgie-cahiers D Informations Techniques. 2015. link Times cited: 6 Abstract: In the present study, deformation behaviour of AlCu, Al2 Cu3… read moreAbstract: In the present study, deformation behaviour of AlCu, Al2 Cu3 intermetallic thin films having a nano-void at its center have been investigated using molecular dynamics (MD) simulation. The results are compared with the thin films of pure Al, Cu metals and intermetallic AlCu, Al2 Cu3 thin films having no defect for estimating the effect of nano-void on the mechanical properties of intermetallic thin film. Simulated tensile tests are performed at different strain rates (108 s-1 , 0.5 × 109 s-1 and 109 s-1 ) and temperatures (10 K, 50 K and 300 K). All the stress-strain curves have zig-zag nature after initial linear elastic portion, which quite resembles with the typical nano-scale material behavior. Al2 Cu3 intermetallic thin film exhibits higher yield strength compared to AlCu intermetallic thin film. The atomic configurations captured during deformation clearly show that deformation is localized near the void, followed by void closure and necking of the thin film. The failure of thin film occurs after straining down to a point indicating its ductile nature. An increase in the magnitude of average stress near the void has been revealed from Von Mises’ stress analysis on the defect surface. The stress around void is increased uptill the attainment of maximum stress. The strain is localized near the void, which actually helps in breaking of the atomic bonds and ultimately causes fracture. read less USED (low confidence) Y. Yonekawa and K. Saitoh, “Molecular Dynamics Simulation of Deformation Mechanism and Mechanical Properties in Au Cluster,” Journal of The Society of Materials Science, Japan. 2010. link Times cited: 1 Abstract: Inelastic deformation of gold (Au) cluster is investigated b… read moreAbstract: Inelastic deformation of gold (Au) cluster is investigated by using molecular dynamics (MD) simulations. We performed compression and unloading test by computer simulation, where two silicon (Si) plates approach each other and push single Au cluster of 4 nm, 8 nm or 12 nm diameter in between. The potential function we utilized for Au-Au interaction is an embedded atom method (EAM) type proposed by Cai et al. for intermetallic alloys. On the other hand, the interactions between Si and Au atoms are developed on the Lennard-Jones framework by assessing the interaction force obtained by the AFM experiment. By using common neighbor analysis (CNA) suitably used in crystalline structures, initial f.c.c. structure once decreases in compression, but is then recovered in unloading. From stress-strain curves, it is understood that these nano-sized Au clusters possess tremendously large recovery strain in unloading after compression. The large recovery strain is estimated at 10% in average. Smaller cluster tends to show larger recovery strain depending on temperature. The large recovery strain may lead to the possibility of superelastic response of the Au cluster. The present paper also discusses the cause of large recovery appeared in whole shape and clarifies the mechanism of characteristic rearrangement of atoms. By compression, stacking faults are introduced inside the cluster, and then twin deformation occurs with crystalline rotation. In unloading, large recovery strain is obtained. read less USED (low confidence) H. Gong, L. Kong, and B. Liu, “Amorphous Alloy Formation in Immiscible Cu-Ta and Cu-W Systems by Atomistic Modeling and Ion-Beam Mixing,” MRS Proceedings. 2003. link Times cited: 8 USED (low confidence) M. Larsson, B. Lee, R. Sabiryanov, K. Cho, W. Nix, and B. Clemens, “Kinetic Monte Carlo Simulations of Strain-Induced Nanopatterning on Hexagonal Surfaces,” MRS Proceedings. 2002. link Times cited: 1 USED (low confidence) H. Alper and P. Politzer, “Molecular dynamics simulations of the temperature‐dependent behavior of aluminum, copper, and platinum,” International Journal of Quantum Chemistry. 2000. link Times cited: 17 Abstract: The authors have investigated a molecular dynamics procedure… read moreAbstract: The authors have investigated a molecular dynamics procedure for simulating the temperature-dependent behavior of three face-centered-cubic metals: aluminum, copper, and platinum. A potential due to Cai and Ye, which includes both pairwise additive and multibody terms, was used in conjunction with the CHARMM code. The properties calculated where the interaction energy per atom, the radial distribution function, the isothermal compressibility, and the heat capacities at constant pressure and volume. These properties were evaluated at 100{degree} intervals from 300 to 1,100 K for copper and platinum and from 300 to 800 K for aluminum, at pressures of 1 and 10,000 atm. Overall, the results were quite satisfactory. Except in one instance, the qualitative variations with temperature were reproduced reasonably well, and there was frequently also good quantitative agreement, especially at the lower temperatures. In general, the poorest results were obtained for aluminum. Some possible reasons for this are discussed. read less NOT USED (low confidence) J. Li, Y. Feng, M. Zhang, F. Sun, and F. Chu, “Formation and effect of intermetallic compounds in the interface of copper/aluminum composites under rolling conditions,” Journal of Materials Research and Technology. 2023. link Times cited: 0 NOT USED (low confidence) A. Khoei, M. R. Seddighian, and A. R. Sameti, “Machine learning-based multiscale framework for mechanical behavior of nano-crystalline structures,” International Journal of Mechanical Sciences. 2023. link Times cited: 0 NOT USED (low confidence) I. A. Muscati, F. A. Jahwari, T. Pervez, and M. Dorduncu, “Molecular dynamics investigation for mechanical and failure behaviors of carbon nanotube-reinforced functionally graded aluminum–copper nanocomposites,” Mechanics of Advanced Materials and Structures. 2023. link Times cited: 0 NOT USED (low confidence) X. Chen, Y. Xie, K. Wang, Z. Wang, and Y. Huang, “Construction of a new n-body potential and multi-scale investigations of the direct alloying behaviors for immiscible W/Cu system,” Computational Materials Science. 2023. link Times cited: 0 NOT USED (low confidence) E. Gürbüz and B. Sanyal, “Tuning of Lattice Thermal Conductivity of Amorphous Fe_0.85Zr_0.15 by Nanostructured Voids, Pressure and Temperature,” SSRN Electronic Journal. 2023. link Times cited: 1 NOT USED (low confidence) J. Li, F. Chu, and Y. Feng, “Effect of Atomic Diffusion on Interfacial Heat Transfer and Tensile Property of Copper/Aluminum Composites,” Materials Today Communications. 2023. link Times cited: 2 NOT USED (low confidence) A. Abdelrazik et al., “Potential of Molecular Dynamics in the simulation of nanofluids properties and stability,” Journal of Molecular Liquids. 2023. link Times cited: 1 NOT USED (low confidence) P. Polyakova and J. Baimova, “The Effect of Atomic Interdiffusion at the Al/Сu Interface in an Al/Сu Composite on Its Mechanical Properties: Molecular Dynamics,” Physics of Metals and Metallography. 2023. link Times cited: 1 NOT USED (low 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 NOT USED (low confidence) A. Clément and T. Auger, “An EAM potential for α-brass copper–zinc alloys: application to plasticity and fracture,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 1 Abstract: An embedded atom method potential has been developed for cop… read moreAbstract: An embedded atom method potential has been developed for copper–zinc alloys valid from 0% to 37% zinc content (dedicated to describe the α fcc phase). It has been fit to a set of first-principles data for the fcc copper, the fcc Cu3Zn DO 23 phase and Zn on a fcc lattice. Elastic anisotropies, the lattice parameter, cohesive energy are used as input. Ponctual defects, surface energies, intrinsic stacking fault and phonon spectrum have been computed and compare well with experimental trends. This potential has been used to study dislocation dissociation and dislocation emission at a crack tip up to 30% Zn. Dislocation emission at the crack tip is correctly described compared with recent parametrization including the surface energy. It is found that with alloying, dislocation emission becomes easier following the decrease of the unstable stacking fault energy with Zn concentration, a non-trivial finding. This potential is therefore well suited to carry out basic studies of plasticity and fracture in α-brass alloys. read less NOT USED (low confidence) Z. Sun, T. Guo, K. Elkhodary, H. Yang, N. Zhou, and S. Tang, “Localization and macroscopic instability in nanoporous metals,” Acta Mechanica Sinica. 2022. link Times cited: 1 NOT USED (low confidence) C. Li, C. Xu, Y. Zhou, D. Chen, X. Wang, and Y. Mi, “Atomic Diffusion Behavior in Electromagnetic Pulse Welding,” Materials Letters. 2022. link Times cited: 1 NOT USED (low confidence) F. Wu et al., “Lattice inversion potential with neural network corrections for metallic systems,” Computational Materials Science. 2022. link Times cited: 0 NOT USED (low confidence) L. Yang, Y.-X. Shen, S. Mi, J. Fan, and H. Gong, “Phase stability and mechanical property of W–Cu solid solutions from a newly derived W–Cu potential,” Physica B: Condensed Matter. 2022. link Times cited: 5 NOT USED (low confidence) A. Kedharnath, R. Kapoor, and A. Sarkar, “Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review,” Computers & Structures. 2021. link Times cited: 16 NOT USED (low confidence) X. H. Wang et al., “Doping modification, defects construction, and surface engineering: Design of cost-effective high-performance electrocatalysts and their application in alkaline seawater splitting,” Nano Energy. 2021. link Times cited: 42 NOT USED (low confidence) A. A. Hasan et al., “Effects of aluminum content on thermoelectric performance of AlxCoCrFeNi high-entropy alloys,” Journal of Alloys and Compounds. 2021. link Times cited: 10 NOT USED (low confidence) H. Ghasemi, H. Yazdani, E. Fini, and Y. Mansourpanah, “Interactions of SARS-CoV-2 with inanimate surfaces in built and transportation environments,” Sustainable Cities and Society. 2021. link Times cited: 6 NOT USED (low confidence) C. Zhang, R. Fuller, and I. Hijazi, “Quaternary Hydrides Pd1-y-zAgyCuzHx Embedded Atom Method Potentials for Hydrogen Energy Applications,” Journal of Energy and Power Technology. 2021. link Times cited: 0 Abstract: The Pd-H system has attracted extensive attention. Pd can ab… read moreAbstract: The Pd-H system has attracted extensive attention. Pd can absorb considerable amount of H at room temperature, this ability is reversible, so it is suitable for multiple energy applications. Pd-Ag alloys possess higher H permeability, solubility and narrower miscibility gap with better mechanical properties than pure Pd, but sulfur poisoning remains an issue. Pd-Cu alloys have excellent resistance to sulfur and carbon monoxide poisoning and hydrogen embrittlement, good mechanical properties, and broader temperature working environments over pure Pd, but relatively lower hydrogen permeability and solubility than pure Pd and Pd-Ag alloys. This suggests that alloying Pd with Ag and Cu to create Pd-Ag-Cu ternary alloys can optimize the overall performance and substantially lowers the cost. Thus, in this paper, we provide the first embedded atom method potentials for the quaternary hydrides Pd1-y-zAgyCuzHx. The fully analytical potentials are fitted utilizing the central atom method without performing time-consuming molecular dynamics simulations. read less NOT USED (low confidence) S. Zhao, J. Li, H. Chen, and J. Zhang, “Synthesis of Bi2S3/MoS2 Nanorods and Their Enhanced Electrochemical Performance for Aluminum Ion Batteries.” 2020. link Times cited: 6 Abstract:
Rechargeable aluminum ion batteries (AIBs) have attracted … read moreAbstract:
Rechargeable aluminum ion batteries (AIBs) have attracted much attention because of their high charge density, low cost, and low flammability. Transition metal sulfides are a class of cathode materials that have been extensively studied. In this report, Bi2S3 nanorods and Bi2S3/MoS2 nanorods were synthesized by the hydrothermal method as new type of cathode materials for rechargeable AIBs. The diameter of Bi2S3/MoS2 nanorods is 20–100 nm. The Bi2S3 nanorods display high initial charge and discharge capacities of 343.3 and 251 mA h/g with a current density of 1 A/g. The static cycling for the Bi2S3/MoS2 nanorods electrode at 1 A/g denotes high stability with a specific capacity of 132.9 mA h/g after 100 cycles. The charging voltage platform of Bi2S3 nanorods and Bi2S3/MoS2 nanorods is at 1.1–1.4 V, and the discharge voltage platform is at around 0.8 V. The well-defined heterojunction maintains the stability of the Bi2S3 structure during long-term cycling, which is desirable for aluminum ion batteries. This strategy reveals new insights for designing cathode materials of high-performance AIBs. read less NOT USED (low confidence) F. Z. Dai, Z. Sun, and W.-Z. Zhang, “From coherent to semicoherent—Evolution of precipitation crystallography in an fcc/bcc system,” Acta Materialia. 2020. link Times cited: 10 NOT USED (low confidence) R. Yasbolaghi and A. Khoei, “Micro-structural aspects of fatigue crack propagation in atomistic-scale via the molecular dynamics analysis,” Engineering Fracture Mechanics. 2020. link Times cited: 30 NOT USED (low confidence) M. Jahanshahi, M. Vokhshoori, and A. Khoei, “A coarse-graining approach for modeling nonlinear mechanical behavior of FCC nano-crystals,” Computational Materials Science. 2020. link Times cited: 3 NOT USED (low confidence) N. T. Brown, E. Martínez, and J. Qu, “Solid-liquid metal interface definition studies using capillary fluctuation method,” Computational Materials Science. 2019. link Times cited: 3 NOT USED (low confidence) F. Fischer, G. Schmitz, and S. Eich, “A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential,” Acta Materialia. 2019. link Times cited: 32 NOT USED (low confidence) F. Fischer, G. Schmitz, and S. Eich, “A Systematic Study of Grain Boundary Segregation and Grain Boundary Formation Energy Using a New Copper-Nickel Embedded-Atom Potential,” Computational Materials Science eJournal. 2019. link Times cited: 0 Abstract: In this atomistic study on the copper–nickel system, a new e… read moreAbstract: In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available potentials for the pure components from literature. The resulting phase boundaries of the new potential are in very good agreement with a recent CALPHAD prediction. Using this new potential, a high angle symmetrical tiltΣ5 and a coherent Σ3 twin grain boundary (GB) are chosen for a systematic investigation of equilibriumGB segregation in the semi-grandcanonical ensemble at temperatures from 400 K to 800 K. Applying thermodynamically accurate integration techniques, the GB formation energies are calculated exactly and as an absolute value for every temperature and composition, which also enables the evaluation of GB excess entropies. The thorough thermodynamic model of GBs developed by Frolov and Mishin is excellently confirmed by the simulations quantitatively, if the impact of both segregation and GB tension on the change in GB formation energy is accounted for. In the case of the Σ3 coherent GB, it turns out that the change in GB formation energy at low temperatures is for the most part attributed to the GB tension, while segregation only has a small influence. This demonstrated effect of GB tensions should also be taken into account in the interpretation of experiments. read less NOT USED (low confidence) H. N. Pishkenari, F. S. Yousefi, and A. Taghibakhshi, “Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale,” Materials Research Express. 2018. link Times cited: 22 Abstract: Three independent elastic constants C11, C12, and C44 were c… read moreAbstract: Three independent elastic constants C11, C12, and C44 were calculated and compared using available potentials of eight different metals with FCC crystal structure; Gold, Silver, Copper, Nickel, Platinum, Palladium, Aluminum and Lead. In order to calculate the elastic constants, the second derivative of the energy density of each system was calculated with respect to different directions of strains. Each set of the elastic constants of the metals in bulk scale was compared with experimental results, and the average relative error was for each was calculated and compared with other available potentials. Then, using the Voigt-Reuss-Hill method, approximated values for Young and shear moduli and Poisson’s ratio of the FCC metals in the bulk scale were found for each potential. Furthermore, to observe the surface effects on the metals in nanoscale, surface elastic constants of the thin films of the metals have been calculated. In the study of the thin films of materials in nanoscale, the number of surface atoms is considerable compared to all atoms of the object. This leads to an increase in the surface effects, which influence the elastic properties. By considering this fact and employing related definitions and equations, the properties of the thin films of the metals were calculated, and the surface effects for different crystallographic directions were compared. Subsequently, in some cases, comparisons among characteristics of the metals in the thin film and bulk material were made. read less 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) D. M. Riffe, J. D. Christensen, and R. B. Wilson, “Vibrational dynamics within the embedded-atom-method formalism and the relationship to Born–von-Kármán force constants,” Journal of Physics: Condensed Matter. 2018. link Times cited: 1 Abstract: We derive expressions for the dynamical matrix of a crystall… read moreAbstract: We derive expressions for the dynamical matrix of a crystalline solid with total potential energy described by an embedded-atom-method (EAM) potential. We make no assumptions regarding the number of atoms per unit cell. These equations can be used for calculating both bulk phonon modes as well the modes of a slab of material, which is useful for the study of surface phonons. We further discuss simplifications that occur in cubic lattices with one atom per unit cell. The relationship of Born–von-Kármán (BvK) force constants—which are readily extracted from experimental vibrational dispersion curves—to the EAM potential energy is discussed. In particular, we derive equations for BvK force constants for bcc and fcc lattices in terms of the functions that define an EAM model. The EAM—BvK relationship is useful for assessing the suitability of a particular EAM potential for describing vibrational spectra, which we illustrate using vibrational data from the bcc metals K and Fe and the fcc metal Au. read less NOT USED (low confidence) M. Gholamirad, S. Soltani, and P. Sepehrband, “Dislocation assisted diffusion: A mechanism for growth of intermetallic compounds in copper ball bonds,” Microelectron. Reliab. 2018. link Times cited: 9 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) H. Hao and D. Lau, “Atomistic modeling of metallic thin films by modified embedded atom method,” Applied Surface Science. 2017. link Times cited: 24 NOT USED (low confidence) G. Demange, E. Antoshchenkova, M. Hayoun, L. Lunéville, and D. Simeone, “Simulating the ballistic effects of ion irradiation in the binary collision approximation: A first step toward the ion mixing framework,” Journal of Nuclear Materials. 2017. link Times cited: 15 NOT USED (low confidence) Y. Q. Jiang, D. Wen, and P. Peng, “A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag,” Journal of Molecular Liquids. 2017. link Times cited: 5 NOT USED (low confidence) D. T. Ho, S. Y. Kwon, and S. Y. Kim, “Metal [100] Nanowires with Negative Poisson’s Ratio,” Scientific Reports. 2016. link Times cited: 20 NOT USED (low confidence) S. Joshi, M. Chand, K. Dabral, and P. D. Semalty, “Phonon dispersion and local density of states in NiPd alloy using modified embedded atom method potential.” 2016. link Times cited: 0 Abstract: A modified embedded atom method (MEAM) potential model up to… read moreAbstract: A modified embedded atom method (MEAM) potential model up to second neighbours has been used to calculate the phonon dispersions for Ni0.55Pd0.45 alloy in which Pd is introduced as substitutional impurity. Using the force-constants obtained from MEAM potential, the local vibrational density of states in host Ni and substitutional Pd atoms using Green’s function method has been calculated. The calculation of phonon dispersions of NiPd alloy shows a good agreement with the experimental results. Condition of resonance mode has also been investigated and resonance mode in the frequency spectrum of impurity atom at low frequency is observed. read less NOT 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 NOT USED (low confidence) S. Karanjit et al., “Significant stabilization of palladium by gold in the bimetallic nanocatalyst leading to an enhanced activity in the hydrodechlorination of aryl chlorides.,” Chemical communications. 2015. link Times cited: 16 Abstract: The stabilization effect of Au towards Pd changed the reacti… read moreAbstract: The stabilization effect of Au towards Pd changed the reactivity of Pd in Au/Pd bimetallic nanoclusters, altering the reaction mechanism from homogeneous to heterogeneous in dechlorination reaction of aryl chlorides. This phenomenon was illustrated by the observed enhancement of the rate of reaction by in situ generated Au-rich bimetallic Au/Pd nanoclusters. read less NOT USED (low confidence) X.-yuan Yang, Y. Wu, and F. Liu, “MOLECULAR DYNAMICS SIMULATION OF THE SIZE EFFECT ON THE ELASTIC PROPERTIES OF THE B2-NiAl NANOFILM,” Surface Review and Letters. 2015. link Times cited: 0 Abstract: In the paper, molecular dynamics simulation with the modifie… read moreAbstract: In the paper, molecular dynamics simulation with the modified analytical embedded atom method (MAEAM) is applied to study the size effect on the elastic properties of the B2-NiAl nanofilm. The simulation results indicate that there is a critical thickness, which is about 5.38 nm, to distinguish the size dependence of the elastic properties of the nanofilm. On the one hand, these properties, such as the averaged cohesive energy and the bulk modulus, change evidently as the size is smaller than the critical thickness and the change tendency is tightly controlled by the surface atom composition. On the other hand, as the nanofilm size exceeds the critical one, the calculated values of the elastic properties are almost independent of the film thickness. Relatively, the bulk modulus magnitude of the nanofilm is apparently larger than that of the corresponding bulk material. Finally, the inherent mechanisms of the size impacting on the elastic properties of the B2-NiAl nanofilm have been discussed in more detail. The strengthening effect of the bulk modulus results from the smaller multilayer relaxation of the interlayer distance as compared to those of the bulk materials. read less NOT USED (low confidence) Y.-qi Jiang, P. Peng, D. Wen, S. Han, and Z. Hou, “A DFT study on the heredity-induced coalescence of icosahedral basic clusters in the rapid solidification,” Computational Materials Science. 2015. link Times cited: 8 NOT USED (low confidence) H. Gao, Y. Dong, and A. Martini, “Atomistic Study of Lateral Contact Stiffness in Friction Force Microscopy,” Tribology International. 2014. link Times cited: 4 NOT USED (low confidence) D. T. Ho, S. D. Park, S. Y. Kwon, K. Park, and S. Y. Kim, “Negative Poisson’s ratios in metal nanoplates,” Nature Communications. 2014. link Times cited: 112 NOT USED (low confidence) T.-X. Yang, X. Ye, L. Huang, Y. Xie, and S. Ke, “Assembling three-dimensional nanostructures on metal surfaces with a reversible vertical single-atom manipulation: A theoretical modeling,” Applied Surface Science. 2012. link Times cited: 1 NOT 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 NOT USED (low confidence) A. Ramana, “Molecular Dynamics Simulation of Liquid-Vapor Coexistence Curves of Metals,” Journal of Physics: Conference Series. 2012. link Times cited: 3 Abstract: A Molecular dynamics implementation of Gibbs ensemble method… read moreAbstract: A Molecular dynamics implementation of Gibbs ensemble method is applied to determine liquid-vapor coexistence curves of metals using embedded atom model potentials. As an application of the code we developed, the liquid-vapor coexistence curves of Aluminum and Copper are simulated using Cai and Ye potential. The critical constants obtained were found to be slightly lower than the range of experimental results. The results show that the potentials parameters obtained by fitting to low temperature solid properties are not adequate to accurately determine the liquid-vapor phase diagram. read less NOT USED (low confidence) E.-J. Ye, C. Fu, W. Sui, C. Sun, and X. Zhao, “Phonon ballistic transport in the atomic chains with different interface connections to the heat reservoir,” Physica E-low-dimensional Systems & Nanostructures. 2012. link Times cited: 0 NOT USED (low confidence) J. S. Oh, W. Ryou, S.-C. Lee, and J.-H. Choi, “Prediction of Atomic Configuration in Binary Nanoparticles by Genetic Algorithm,” Journal of The Korean Ceramic Society. 2011. link Times cited: 1 Abstract: Optimal atomic configurations in a nanoparticle were predict… read moreAbstract: Optimal atomic configurations in a nanoparticle were predicted by genetic algorithm. A truncated octahedron with a fixed composition of 1 : 1 was investigated as a model system. A Python code for genetic algorithm linked with a molecular dynamics method was developed. Various operators were implemented to accelerate the optimization of atomic configuration for a given composition and a given morphology of a nanoparticle. The combination of random mix as a crossover operator and total_inversion as a mutation operator showed the most stable structure within the shortest calculation time. Pt-Ag core-shell structure was predicted as the most stable structure for a nanoparticle of approximately 4 nm in diameter. The calculation results in this study led to successful prediction of the atomic configuration of nanoparticle, the size of which is comparable to that of practical nanoparticls for the application to the nanocatalyst. read less NOT USED (low confidence) Y. H. Park and I. Hijazi, “Simple analytic embedded atom potential for FCC materials,” International Journal of Microstructure and Materials Properties. 2011. link Times cited: 5 Abstract: A simple empirical embedded-atom potential that includes a l… read moreAbstract: A simple empirical embedded-atom potential that includes a long range force is developed for FCC metals. The potential parameters of this model are determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energy using an optimisation technique (Arora, 2007). Parameters for Cu, Ag, Au, Al, Ni, Pd and Pt have been obtained. The obtained parameters are used to calculate bulk modulus, divacancy formation energy, and melting point. The predicted values are in good agreement with experimental results. The predicted total energy as a function of lattice parameter is also in good agreement with the equation of state of Rose et al. read less NOT USED (low confidence) C. Bhattacharya, M. Srivastava, and S. Menon, “Melting curves of FCC-metals by cell-theory,” Physica B-condensed Matter. 2011. link Times cited: 10 NOT USED (low confidence) R. Tian, J. Sun, F. Yu, W. Yang, and X. Xue, “COMPARISON OF THREE EQUATIONS OF STATE FOR TRANSITION METALS,” International Journal of Modern Physics B. 2011. link Times cited: 1 Abstract: A modified generalized Morse (mGM) equation of state (EOS) i… read moreAbstract: A modified generalized Morse (mGM) equation of state (EOS) is proposed that can incorporate the cohesive energy data correctly. It is compared with a four-parameter modified Rose EOS (MR EOS) which is proposed by following the Rose's approach and the Vinet EOS. The MR, mGM and Vinet EOSs are applied to five transition metals to fit all experimental compression data available. The results show that for all pressure ranges the mGM EOS gives the best fitting results. From the comparison of variation of pressure and energy versus compression ratio between MR and mGM EOS, it is clear that the pressure and energy of the MR EOS oscillate both in the neighborhood of (V/V0) ≈ 0.005 and in the range (V/V0) > 1. Such oscillations are physically incorrect, and the tendency of the mGM EOS are physically correct both in the neighborhood of (V/V0) ≈ 0.005 and in the range (V/V0) > 1. Generally speaking, the mGM EOS has evident advantage among the three EOSs, and the MR EOS's practical applications are seriously limited because of the physically incorrect oscillations. read less NOT USED (low confidence) J. Li, Y. Dai, Y. Cui, and B. Liu, “Atomistic theory for predicting the binary metallic glass formation,” Materials Science & Engineering R-reports. 2011. link Times cited: 80 NOT USED (low confidence) M. Lim and Z. Zhong, “Effects of electromigration on copper atoms in carbon nanotube channels,” Fuel and Energy Abstracts. 2011. link Times cited: 2 NOT USED (low confidence) M. Lim and Z. Zhong, “Dynamical behavior of copper atoms in a carbon nanotube channel,” Carbon. 2011. link Times cited: 4 NOT USED (low confidence) X. Dai, L. Zhao, C. Chen, and J. Li, “Molecular Statics Calculations of the Phase Stability for Binary Alloys Based on the Long-Range Empirical Interatomic Potential,” Journal of the Physical Society of Japan. 2011. link Times cited: 3 Abstract: A scheme is proposed in the present study to predict the pha… read moreAbstract: A scheme is proposed in the present study to predict the phase stability of binary alloys in the fcc–fcc metal systems. Based on the long-range empirical potential model, the interatomic potentials are first constructed for 15 binary metal systems of Cu, Ag, Au, Ni, Pd, and Pt, and then molecular statics calculations are carried out to predict the heats of formation of the disordered solid solutions in these systems. It is found that the predicted results by the present scheme match well with those obtained by experiments or ab initio calculations, exhibiting a more precise feature than the Miedema's model and Johnson's calculations. According to the predicted heats of formation, the phase stability of the alloys in the 15 fcc–fcc metal systems are predicted in the present study, which are satisfactorily consistent with the corresponding experimental phase diagrams. read less NOT USED (low confidence) M. Lim and Z. Zhong, “The junction size effect on the electromigration flow of copper atoms through carbon-nanotube junctions,” Physica E-low-dimensional Systems & Nanostructures. 2011. link Times cited: 3 NOT USED (low confidence) M. Lim and Z. Zhong, “Atomic arrangement of copper atoms in a carbon nanotube channel under electromigration conditions,” Chemical Physics Letters. 2010. link Times cited: 5 NOT USED (low confidence) C. Chang, “Influences of Strain Rate on Copper Nanowire in Tension,” Key Engineering Materials. 2010. link Times cited: 0 Abstract: This study uses molecular dynamics simulations with an embed… read moreAbstract: This study uses molecular dynamics simulations with an embedded-atom method (EAM) potential to investigate the effects of strain rate on a copper wire in tension at the nanoscale. By averaging the atomic stresses over the entire system, the stress-strain curves for the nanowire were predicted. The results show that an elastic region clearly exists in the early deformation of the copper nanowire and the elastic modulus is about two times of the value measured at the macroscale. The yield stress of the nanowire increases with the strain rate. Moreover, the evolution of the crystal structure was investigated in terms of the radial distribution function and the local atomic order was also examined by the common neighbour analysis. The dislocations and recrystallization processes inside the nanowire have been observed. The simulated results reveal the process of the fracture of copper nanowire in tension. read less NOT USED (low confidence) B. Fu, W. Liu, and Z. Li, “Calculation of the surface energy of fcc-metals with the empirical electron surface model,” Applied Surface Science. 2010. link Times cited: 41 NOT USED (low confidence) D. Belashchenko, N. Kravchunovskaya, and O. Ostrovski, “Molecular dynamics calculation of surface tension of liquid metals using the embedded atom model,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 9 NOT USED (low confidence) B. Fu, W. Liu, and Z. Li, “Calculation of the surface energy of bcc-metals with the empirical electron theory,” Applied Surface Science. 2009. link Times cited: 140 NOT USED (low confidence) Y. Liu, F. Wang, J.-wei Zhao, L. Jiang, M. Kiguchi, and K. Murakoshi, “Theoretical investigation on the influence of temperature and crystallographic orientation on the breaking behavior of copper nanowire.,” Physical chemistry chemical physics : PCCP. 2009. link Times cited: 36 Abstract: In this paper, molecular dynamics simulations have been cond… read moreAbstract: In this paper, molecular dynamics simulations have been conducted to study the mechanical stretching of copper nanowires which will finally lead to the formation of suspended liner atomic chains. A total of 2700 samples have been investigated to achieve a comprehensive understanding of the influence of temperature and orientation on the formation of linear atomic chains. Our results prove that linear atomic chains do exist for [100], [111] and [110] crystallographic directions. Stretching along the [111] direction exhibits a higher probability in forming the two-atom contact than that along the [110] and [100] directions. However, for longer linear atomic chains, there emerges a reversed trend. In addition, increasing temperature may decrease the formation probability for stretching along [111] and [110] directions, but this influence is less obvious for that along the [100] direction. read less NOT USED (low confidence) E. Aghemenloh, J. Idiodi, and S. Azi, “Surface energies of hcp metals using equivalent crystal theory,” Computational Materials Science. 2009. link Times cited: 24 NOT USED (low confidence) S. Psakhie, K. Zolnikov, A. Dmitriev, and I. Konovalenko, “Kinematic properties of nanostructures based on bilayer nanocrystalline films,” Physical Mesomechanics. 2009. link Times cited: 9 NOT USED (low confidence) J. Song and D. Srolovitz, “Molecular dynamics investigation of patterning via cold welding,” Journal of The Mechanics and Physics of Solids. 2009. link Times cited: 9 NOT USED (low confidence) J. Li, Y. Dai, X. Dai, T. Wang, and B. Liu, “Development of n-body potentials for hcp–bcc and fcc–bcc binary transition metal systems,” Computational Materials Science. 2008. link Times cited: 20 NOT USED (low confidence) T. Järvi et al., “Development of a ReaxFF description for gold,” The European Physical Journal B. 2008. link Times cited: 61 NOT USED (low confidence) S. Y. Kim and Y. Earmme, “Calculations of Surface Stresses in Metals Under Mechanical Strains,” Transactions of The Korean Society of Mechanical Engineers A. 2008. link Times cited: 0 Abstract: We calculate the variation of the surface stresses according… read moreAbstract: We calculate the variation of the surface stresses according to uniaxial and biaxial strains in face-centered cubic (FCC) metals. In our study, three mainly observed free surfaces of seven representative FCC metals are considered. Employed method is molecular mechanics, in which the interaction of atoms is described by empirical interatomic potentials. As uniaxial strain increases to tensile direction, the surface stresses on {100} and {110} free surfaces decrease monotonously, while those on {111} surface increase. These tendencies are the same regardless of the species of metals and interatomic potentials employed. However, when the system is under biaxial strain, surface stresses change different according to the surface directions, the species of metals, and even interatomic potentials. On {100} and {111} surfaces, heavy metals (Pt, Au) show the opposite variation to light metals (Ni, Cu). In the cases of Pd and Ag, the surface stresses reveal the opposite tendency, depending on interatomic potentials used. read less NOT USED (low confidence) J. Song and D. Srolovitz, “Effect of temperature on single asperity contact and separation in Au,” Scripta Materialia. 2007. link Times cited: 9 NOT USED (low confidence) S. Eremeev, G. Rusina, and E. Chulkov, “Diffusion properties of Cu(0 0 1)-c(2 × 2)–Pd surface alloys,” Surface Science. 2007. link Times cited: 7 NOT USED (low confidence) J. Song and D. Srolovitz, “Atomistic simulation of multicycle asperity contact,” Acta Materialia. 2007. link Times cited: 39 NOT USED (low confidence) S. Yu, C.-yu Wang, T. Yu, and J. Cai, “Self-diffusion in the intermetallic compounds NiAl and Ni3Al: An embedded atom method study,” Physica B-condensed Matter. 2007. link Times cited: 39 NOT USED (low confidence) X. Dai, Y. Kong, and J. Li, “Long-range empirical potential model : Application to fcc transition metals and alloys,” Physical Review B. 2007. link Times cited: 45 NOT USED (low confidence) J. Song and D. Srolovitz, “Adhesion effects in material transfer in mechanical contacts,” Acta Materialia. 2006. link Times cited: 59 NOT USED (low confidence) J. Ascencio, H. B. Liu, U. Pal, A. Medina, and Z. L. Wang, “Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior,” Microscopy Research and Technique. 2006. link Times cited: 48 Abstract: Though the application of bimetallic nanoparticles is becomi… read moreAbstract: Though the application of bimetallic nanoparticles is becoming increasingly important, the local atomistic structure of such alloyed particles, which is critical for tailoring their properties, is not yet very clearly understood. In this work, we present detailed study on the atomistic structure of Au–Cu nanoparticles so as to determine their most stable configurations and the conditions for obtaining clusters of different structural variants. The dynamic behavior of these nanoparticles upon local heating is investigated. AuCu nanoparticles are characterized by high resolution transmission electron microscopy (HRTEM) and energy filtering elemental composition mapping (EFECM), which allowed us to study the internal structure and the elemental distribution in the particles. Quantum mechanical approaches and classic molecular dynamics methods are applied to model the structure and to determine the lowest energy configurations, the corresponding electronic structures, and understand structural transition of clusters upon heating, supported by experimental evidences. Our theoretical results demonstrate only the core/shell bimetallic structure have negative heat of formation, both for decahedra and octahedral, and energetically favoring core/shell structure is with Au covering the core of Cu, whose reverse core/shell structure is not stable and may transform back at a certain temperature. Experimental evidences corroborate these structures and their structural changes upon heating, demonstrating the possibility to manipulate the structure of such bimetallic nanoparticles using extra stimulating energy, which is in accordance with the calculated coherence energy proportions between the different configurations. Microsc. Res. Tech., 2006. © 2006 Wiley‐Liss, Inc. read less NOT USED (low confidence) Y. Shiping and J. Pei-xue, “Thermal conductivity of nanoscale thin nickel films,” Progress in Natural Science. 2005. link Times cited: 13 Abstract: The inhmogenmus non-equilibrium molecular dynamics (NEMD) sc… read moreAbstract: The inhmogenmus non-equilibrium molecular dynamics (NEMD) scheme is applied to model phonon heat conduction in thin nickel films. The electronic contribution to the thermal conductivity of the film is deduced from the electrical conductivity through the use of the Wiedemann-Fmnz law. At the average temperature of T= 300 K, which is lower than the Debye temperature ΘD= 450 K, the results show that in a film thickness range of about 1-11nm, the calculated cross-plane thermal conductivity decreases almost linearly with the decreasing film thickness, exhibiting a remarkable reduction compared with the bulk value. The electrical and thermal conductivities are anisotropic in thin nickel films for the thickness under about 10 nm. The phonon mean free path is estimated and the size effect on the thermal conductivity is attributed to the reduction of the phonon mean free path according to the kinetic theory. read less NOT USED (low confidence) E. Ma, “Alloys created between immiscible elements,” Progress in Materials Science. 2005. link Times cited: 320 NOT USED (low confidence) S. Jiu-xun, C. Ling-Cang, W. Qiang, and J. Fu-qian, “Equivalence of the analytic mean-field potential approach with free-volume theory and verification of its applicability based on the Vinet equation of state,” Physical Review B. 2005. link Times cited: 20 NOT USED (low confidence) M. Haftel, N. Bernstein, M. Mehl, and D. Papaconstantopoulos, “Interlayer surface relaxations and energies of fcc metal surfaces by a tight-binding method,” Physical Review B. 2004. link Times cited: 21 Abstract: The authors examine the interlayer surface relaxations and s… read moreAbstract: The authors examine the interlayer surface relaxations and surface energies for the low-index faces of fcc $\mathrm{Ni}$, $\mathrm{Pd}$, $\mathrm{Rh}$, $\mathrm{Pt}$, $\mathrm{Au}$, and $\mathrm{Ir}$ using the Naval Research Laboratory (NRL) tight-binding (TB) method. We compare the TB calculations, utilizing self-consistent charge transfer, with experimental measurements, density functional theory (DFT) calculations, and semiempirical methods. We find that for these metals the NRL-TB method largely reproduces the trends with respect to the exposed face and periodic table position obtained in DFT calculations and experimental measurements. We find that the inclusion of self-consistency in the TB surface calculations is essential for obtaining this agreement, as the TB calculations without it predict large first interlayer expansions for many of these surfaces. We also examine the energetics and relaxations of the $2\ifmmode\times\else\texttimes\fi{}1$ (011) missing row reconstruction for these metals. The TB method predicts that, in agreement with experiment, $\mathrm{Au}$ and $\mathrm{Pt}$ undergo this reconstruction, while $\mathrm{Ni}$, $\mathrm{Pd}$, and $\mathrm{Rh}$ do not, but predicts the $\mathrm{Ir}$ ground state structure to be unreconstructed $1\ifmmode\times\else\texttimes\fi{}1$, opposite to experiment. The interatomic relaxations of the (011) missing row structure for $\mathrm{Pt}$, $\mathrm{Au}$, and $\mathrm{Ir}$ are in good agreement with DFT calculations and experiment. Finally, we analyze the bonding characteristics of these metals using a decomposition of the TB total energy over neighboring atoms and angular momentum character. read less NOT USED (low confidence) R. F. Zhang, Y. Shen, H. Gong, L. Kong, and B.-xin Liu, “Atomistic Modeling of Metastable Phase Selection of a Highly Immiscible Ag-W System,” Journal of the Physical Society of Japan. 2004. link Times cited: 6 Abstract: Ab initio calculation is performed for predicting the cohesi… read moreAbstract: Ab initio calculation is performed for predicting the cohesive energies and lattice constants of some possible metastable compounds in the Ag-W system with the largest positive formation enthalpy among the binary transition metal alloys. The calculated results together with the experimental data are then used in deriving an n-body Ag-W potential under the framework of the embedded atom method. Based on the proven realistic Ag-W potential, molecular dynamics simulations are performed to reveal the metastable phase selection over the entire composition of the system and the results predict that the metastable Ag 100-x W x alloy in an fcc structure is more stable than in the bcc structure when 0 ≤ x < 57, whereas the bcc structure becomes energetically favored when 57 < x≤100. Interestingly, the prediction is in good agreement with the experimental results. read less NOT USED (low confidence) H. Gong, L. Kong, and B. Liu, “Metastability of an immiscible Cu-Mo system calculated from first-principles and a derived n -body potential,” Physical Review B. 2004. link Times cited: 17 Abstract: An ab initio calculation is performed to predict the structu… read moreAbstract: An ab initio calculation is performed to predict the structures, lattice constants, and cohesive energies of the metastable ${\mathrm{Cu}}_{75}{\mathrm{Mo}}_{25},$ ${\mathrm{Cu}}_{50}{\mathrm{Mo}}_{50},$ and ${\mathrm{Cu}}_{25}{\mathrm{Mo}}_{75}$ phases. With the aid of an ab initio calculation, an n-body Cu-Mo potential is derived and proven to be realistic in reproducing some intrinsic properties of the metastable Cu-Mo phases. Based on the Cu-Mo potential, a molecular dynamics simulation reveals that a crystal-to-amorphous transition takes place in a Cu-rich fcc solid solution when the solute concentration reaches/exceeds a critical value of 25 at. % Mo. Moreover, a molecular dynamics simulation also predicts the formation of metastable fcc and bcc Cu-Mo phases and determines the heats of formation of both crystalline and amorphous phases, thus constructing an energy diagram of the Cu-Mo system over the entire composition range. The calculation/simulation results are compared with the experimental observations, and the agreements between them are fairly good. read less NOT USED (low confidence) T. Troev, B. Shivachev, and T. Yoshiie, “Positron Lifetime Calculations of Defects in Nickel Containing Hydrogen at Various Temperatures,” Materials Science Forum. 2004. link Times cited: 0 Abstract: The nuclear reaction (n, p) contributes to the displacement … read moreAbstract: The nuclear reaction (n, p) contributes to the displacement damage and generates a significant amount of hydrogen in metal lattices. One way of reducing the influence of H on the properties of reactor materials is changing the transport rate by trapping at defects. The hydrogen atoms are trapped by the same open-structure defects that trap positrons. The trapping of H at vacancies can be detected through positron interactions with open volume defects. By model calculations based on the homogeneous electron gas theory developed by Kohn and Sham, the behavior of micro-voids containing H can be predicted. The results from model calculations of positron lifetime as a function of temperature show a correlation between the micro-void size in nickel, hydrogen releases and values of positron lifetime. Introduction: The presence of H influences the annealing behavior of defects in Ni [1]. The annihilation characteristics of a positron trapped at a vacancy or empty micro-voids are different from those of positrons trapped at micro-voids containing H [2]. Hydrogen concentrations as low as 10 atomic fractions cause serious mechanical changes in reactor materials [3]. The present paper describes the calculations of the positron lifetime parameters in defects containing H in Ni as a function of temperature between 300K and 700K. The purpose was to obtain the distributions and the losses of H in nickel during annealing. Most emphasis has been put on the investigation of micro-voids with H and their behavior at different temperatures. Positron lifetime saturation typically occurs when the void radius reaches a value of about 10Å [4]. In this paper we present the developing of a model to calculate the number and distribution of H void complexes. For the largest defects a system of 800 atoms is typically sufficient to obtain accurate results. Calculations with more than 2000 atoms were identical to within 0.01 eV. The calculation method: The EAM based on DFT instead of the pair-interaction model is applied for investigation of the effect of H on micro-voids, H migration and interaction between H and vacancies in Ni. For the study of micro-voids in nickel containing hydrogen, the embedding function of Cai and Ye [5] potential, which gives the energy-electron density relations, is used. The resulting fitted parameters for nickel, given by Cai and Ye [5], were utilized in this work. read less NOT USED (low confidence) Y. Yang, H. Abe, and N. Sekimura, “Behavior of Frank-loops under stress environment,” Physics Letters A. 2003. link Times cited: 6 NOT USED (low confidence) H. Gong, L. Kong, W. Lai, and B. Liu, “Atomistic modeling of solid-state amorphization in an immiscible Cu-Ta system,” Physical Review B. 2002. link Times cited: 48 Abstract: An embedded-atom potential for the equilibrium immiscible Cu… read moreAbstract: An embedded-atom potential for the equilibrium immiscible Cu-Ta system is constructed with an important aid of first principles calculation, which provides some physical properties of two nonequilibrium CuTa and ${\mathrm{Cu}}_{3}\mathrm{Ta}$ alloy phases for fitting the potential. Applying the constructed potential, molecular dynamics simulations with a Cu-based solid solution model reveal that when the Ta solute atoms exceed a critical value of 30 at. % in Cu, the enthalpy of the model is elevated up to a high level, thus triggering first a fcc-to-orthorhombic martensitic transition and second a diffusion-controlled orthorhombic-to-disordered transition. Surprisingly, an anomalously large volume expansion of the Cu-based solid solution upon amorphization transition is observed and is calculated to be around 10%, which is much greater than the value of 2% usually observed in the binary metal systems characterized by a negative heat of formation. The simulation results are compared with the experimental observations and the agreement between them is fairly good. Besides, the physical meaning as well as the implication of the simulation results are also discussed. read less NOT USED (low confidence) P. Szelestey, M. Patriarca, L. Perondi, and K. Kaski, “MODIFIED EAM POTENTIALS FOR MODELLING STACKING–FAULT BEHAVIOR IN Cu, Al, Au, AND Ni,” International Journal of Modern Physics B. 2002. link Times cited: 10 Abstract: In this paper we have developed empirical Embedded Atom Mode… read moreAbstract: In this paper we have developed empirical Embedded Atom Model potentials, following the fitting scheme proposed by Chantasiriwan and Milstein, in order to describe the stacking fault behaviour of copper, gold, nickel and aluminium. We show that the potentials based on this scheme can be modified to provide reasonable stacking-fault energy values and consequently a better description of the plastic properties. Modifications were done by changing the cut-off distance in case of aluminium and nickel, and in case of gold and copper by also modifying the functional form of the pair-potential. In order to validate these modified potentials we have tested them by studying various properties, such as structural, defect, and surface energies, and phonon spectra and comparing results with those from experiments and other model potentials. read less NOT USED (low confidence) J.-Z. Wang, C. Min, and Z. Guo, “Structural and Thermodynamic Properties of Liquid Transition Metals with Different Embedded-Atom Method Models,” Chinese Physics Letters. 2002. link Times cited: 17 Abstract: Pair distribution functions and constant-volume heat capacit… read moreAbstract: Pair distribution functions and constant-volume heat capacities of liquid copper, silver and nickel have been calculated by molecular dynamics simulations with four different versions of the embedded-atom method (EAM) model, namely, the versions of Johnson, Mei, Cai and Pohlong. The simulated structural properties with the four potential models show reasonable agreement with experiments and have little difference with each other, while the calculated heat capacities with the different EAM versions show remarkable discrepancies. Detailed analyses of the energy of the liquid metallic system show that, to predict successfully the heat capacity, an EAM model should match the state equation first proposed by Rose. read less NOT USED (low confidence) H. Feraoun, H. Aourag, T. Grosdidier, D. Klein, and C. Coddet, “Development of modified embedded atom potentials for the Cu–Ag system,” Superlattices and Microstructures. 2001. link Times cited: 10 Abstract: The modified embedded atom method is tested in the atomistic… read moreAbstract: The modified embedded atom method is tested in the atomistic simulations of binary fcc metallic alloys. As an example the alloying behaviour of Cu–Ag is studied using the molecular dynamics (MD) method. The MD algorithms that we use are based on the extended Hamiltonian formalism and the ordinary experimental conditions are simulated using the constant-pressure, constant temperature (NPT) (MD) method. The enthalpy of mixing values of the random Ag–Cu binary alloys are obtained as functions of concentration after 20 000 steps. read less NOT USED (low confidence) J. H. He, H. Sheng, and E. Ma, “The enthalpy state of amorphous alloys in an immiscible system,” Applied Physics Letters. 2001. link Times cited: 24 Abstract: We performed calorimetric measurements of the enthalpy of fo… read moreAbstract: We performed calorimetric measurements of the enthalpy of formation of amorphous alloys created using vapor quenching in a highly immiscible system, Ag–Ni. The low-enthalpy states observed, as compared with extrapolated liquids and crystalline solid solutions, are in agreement with the findings from molecular dynamics (MD) simulations. The MD results support the proposition that the enthalpy reduction is associated with the ultra-fine-scale phase separation in the liquid/amorphous state. read less NOT USED (low confidence) S.-jun Liu, J. Cai, S. Duan, and B. Ma, “Application of a Simple Semi-empirical Interatomic Potential Model to Phonon Density of States of Fe3Al,” Chinese Physics Letters. 1999. link Times cited: 3 Abstract: We proposed a simple analytical interatomic potential model … read moreAbstract: We proposed a simple analytical interatomic potential model by extending the framework of embedded-atom model to include the non-central three-body potentials. This model can be easily applied to treat transition metals and their alloys based on the very recently developed lattice inversion method. We used the model to calculate the phonon density of states and entropy of Fe3Al, and the results were in agreement with the experimental data. read less NOT USED (low confidence) H. Cox, R. Johnston, and J. Murrell, “Empirical Potentials for Modeling Solids, Surfaces, and Clusters,” IEEE Journal of Solid-state Circuits. 1999. link Times cited: 48 Abstract: A review of studies that have been made using the Murrell–Mo… read moreAbstract: A review of studies that have been made using the Murrell–Mottram two-plus-three-body empirical potential is presented. The explicit many-body nature of the potential is described and the fitting of these potentials to experimental data on one or more solid phases is detailed. Comparisons are made between potentials for various nonmetallic and metallic elements, from which trends in the parameters defining the potentials can clearly be seen. Examples of the many applications of these potentials to the study of solids (relative stabilities and phase transitions), surfaces (energies, relaxation and reconstructions), melting (both of the bulk and of the surfaces), and clusters (structures, growth, and dynamics) are given. read less NOT USED (low confidence) A. Bilić, B. King, and D. J. O’connor, “EMBEDDED ATOM METHOD STUDY OF SURFACE ALLOYING OF Al ON Pd(001),” Surface Review and Letters. 1999. link Times cited: 0 Abstract: We have simulated the structure and energetics of thin films… read moreAbstract: We have simulated the structure and energetics of thin films created by the deposition of Al onto Pd(001). The study has been carried out within the semiempirical embedded atom method (EAM), utilizing a Pd–Al potential from the literature and two other alloy potentials generated from elemental potentials. Only one of the potentials reproduces the experimentally observed reconstruction. Problems with the construction and validity of the alloy potentials are highlighted. read less NOT USED (low confidence) H. Cox, X. Liu, and J. Murrell, “Modelling Cu, Ag and Au surfaces using empirical potentials,” Molecular Physics. 1998. link Times cited: 16 Abstract: Empirical potential energy functions, comprising two- and th… read moreAbstract: Empirical potential energy functions, comprising two- and three-body terms, have been derived for copper, silver and gold. These potentials reproduce the experimental energies and relaxations of the (111), (110) and (100) surfaces of the fcc solid, to a high degree of accuracy and correctly predict the 1 × 2 reconstruction of the (110) surface of gold. read less NOT USED (low confidence) H. Cox, “Potential-energy functions for platinum and palladium solids and their application to surfaces,” Surface Science. 1998. link Times cited: 16 NOT 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 NOT USED (low confidence) A. Tran and Y. Wang, “Reliable molecular dynamics simulations for intrusive uncertainty quantification using generalized interval analysis.” 2020. link Times cited: 0 NOT USED (low confidence) С. Волегов, Р. М. Герасимов, and Р. П. Давлятшин, “MODELS OF MOLECULAR DYNAMICS: A REVIEW OF EAM-POTENTIALS. PART 2. POTENTIALS FOR MULTI-COMPONENT SYSTEMS.” 2018. link Times cited: 1 Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликова… read moreAbstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликована: 29 июня 2018 г. В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике – вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь – бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди – как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe–Ni–Cr, W–H– He или U–Mo–Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов. read less NOT 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 NOT USED (low confidence) Q.-N. Fan, C.-yu Wang, T. Yu, and J.-ping Du, “A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys,” Physica B-condensed Matter. 2015. link Times cited: 11 NOT USED (low confidence) M. Lim and Z. Zhong, “Building an MD Simulation Program.” 2013. link Times cited: 0 NOT USED (low confidence) M. Lim and Z. Zhong, “Carbon Nanotube Channels as Nanodelivery Systems.” 2013. link Times cited: 0 NOT USED (low confidence) M. Lim and Z. Zhong, “Sample of an Application of an MD Simulation Program.” 2013. link Times cited: 0 NOT USED (low confidence) A. Kirchner, T. Riedl, K. Eymann, M. Noethe, and B. Kieback, “Near-Equilibrium Solubility of Nanocrystalline Alloys,” MRS Proceedings. 2012. link Times cited: 0 Abstract: Grain boundaries are the dominating type of defect in nanocr… read moreAbstract: Grain boundaries are the dominating type of defect in nanocrystalline materials. Understanding their properties is crucial to the comprehension of nanocrystalline materials behavior. A facile thermodynamic model for alloy grain boundaries is developed. The macroscopic analysis is based on established descriptions of metallic solutions and the universal equation of state at negative pressure, using mainly parameters obtainable from measurements on macroscopic samples. The free energy of atoms in grain boundaries is derived as a function of excess volume, composition, and temperature. Interfacial enrichment is computed using equilibrium conditions between bulk phase and grain boundaries. The excess volume of symmetric ‘100’ tilt grain boundaries in Cu as a common system is obtained by atomistic computer simulation. In a general case the predictions of the proposed model are compared to experimental grain boundary segregation data, yielding a good match. The near-equilibrium solubility of Ag in nanocrystalline Cu and of Cu in nanocrystalline Fe is calculated. read less 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 (low confidence) G. Bozzolo, R. Noebe, and F. Honecy, “Modeling of ternary element site substitution in NiAl,” Intermetallics. 2000. link Times cited: 73 NOT USED (low confidence) Q. Zhang, W. Lai, and B. Liu, “Atomic structure and physical properties of Ni–Nb amorphous alloys determined by an n-body potential,” Journal of Non-crystalline Solids. 2000. link Times cited: 22 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, “Cu’nun Mekanik Özelliklerine Tek Eksenli Germe Zorlanmasının Etkisi: Moleküler Dinamik Yöntemi,” Fırat Üniversitesi Mühendislik Bilimleri Dergisi. 2021. link Times cited: 0 NOT USED (high confidence) L. B’etermin, M. Friedrich, and U. Stefanelli, “Lattice ground states for embedded-atom models in 2D and 3D,” Letters in Mathematical Physics. 2021. link Times cited: 5 NOT USED (high confidence) Y. J. Shen, L. C. Liu, S. Mi, H. Gong, and S. F. Zhou, “Construction of an n-body Fe–Cu potential and its application in atomistic modeling of Fe–Cu solid solutions,” Journal of Applied Physics. 2020. link Times cited: 6 Abstract: By means of the embedded-atom method, a Fe–Cu potential has … read moreAbstract: By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 − x solid solutions with FCC and BCC structures are thermodynamically stable when 0 ≤ x ≤ 65 and 65 < x ≤ 100, respectively. In addition, the derived lattice constants, structural stability, elastic constants, elastic moduli, heat capacity, and coefficients of thermal expansion of Fe–Cu solid solutions from the new Fe–Cu potential agree well with the data of the experiments, first-principles calculation, and the Miedema model.By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 − x solid solutions with FCC and BCC structures are thermodynamically stable when 0 ≤ x ≤ 65 and 65 < x ≤ 100, respectively. In addition, the derived lattice constants, structural stability, elastic constants, elastic moduli, heat capacity, and coefficients of thermal expansion of Fe–Cu solid solutions from the new Fe–Cu potential agree well with the data o... read less NOT USED (high confidence) S. Mi, H. Gong, and J. Fan, “Structural stability and mechanical property of Fe-W solid solutions from a constructed Fe-W potential,” Journal of Applied Physics. 2019. link Times cited: 15 Abstract: An Fe-W potential has been constructed by means of the embed… read moreAbstract: An Fe-W potential has been constructed by means of the embedded-atom method and has proven to be more realistic than the three published Fe-W potentials in the literature. Based on the constructed Fe-W potential, molecular dynamic simulation has been used to reveal structural stability, thermodynamic properties, and mechanical properties of BCC Fe-W solid solutions within the entire composition range. It is found that the Fe-W interaction in BCC Fe-W solid solutions should be weak and attractive with small and negative heats of formation, which agree well with those from the thermodynamic Miedema model and could clarify the controversy regarding heats of formation of Fe-W solid solutions in the literature. In addition, the derived coefficient of thermal expansion, heat capacity, elastic constants, and elastic moduli of Fe-W solid solutions from the present Fe-W potential are in good agreement with the corresponding data from ab initio calculation or experiments in the literature.An Fe-W potential has been constructed by means of the embedded-atom method and has proven to be more realistic than the three published Fe-W potentials in the literature. Based on the constructed Fe-W potential, molecular dynamic simulation has been used to reveal structural stability, thermodynamic properties, and mechanical properties of BCC Fe-W solid solutions within the entire composition range. It is found that the Fe-W interaction in BCC Fe-W solid solutions should be weak and attractive with small and negative heats of formation, which agree well with those from the thermodynamic Miedema model and could clarify the controversy regarding heats of formation of Fe-W solid solutions in the literature. In addition, the derived coefficient of thermal expansion, heat capacity, elastic constants, and elastic moduli of Fe-W solid solutions from the present Fe-W potential are in good agreement with the corresponding data from ab initio calculation or experiments in the literature. read less NOT USED (high confidence) W. Wei, L. Chen, H. Gong, and J. Fan, “Strain-stress relationship and dislocation evolution of W–Cu bilayers from a constructed n-body W–Cu potential,” Journal of Physics: Condensed Matter. 2019. link Times cited: 24 Abstract: An n-body W–Cu potential is constructed under the framework … read moreAbstract: An n-body W–Cu potential is constructed under the framework of the embedded-atom method by means of a proposed function of the cross potential. This W–Cu potential is realistic to reproduce mechanical property and structural stability of WCu solid solutions within the entire composition range, and has better performances than the three W–Cu potentials already published in the literature. Based on this W–Cu potential, molecular dynamics simulation is conducted to reveal the mechanical property and dislocation evolution of the bilayer structure between pure W and W0.7Cu0.3 solid solution. It is found that the formation of the interface improves the strength of the W0.7Cu0.3 solid solutions along tensile loading perpendicular to the interface, as the interface impedes the evolution of the dislocation lines from the W0.7Cu0.3 solid solutions to the W part. Simulation also reveals that the interface has an important effect to significantly reduce the tensile strength and critical strain of W along the tensile loading parallel to the interface, which is intrinsically due to the slip of the edge or screw dislocations at low strains as a result of the lattice mismatch. read less NOT USED (high confidence) J. Yang, Y. Wang, E. Ma, A. Zaccone, L. Dai, and M. Jiang, “Structural Parameter of Orientational Order to Predict the Boson Vibrational Anomaly in Glasses.,” Physical review letters. 2019. link Times cited: 34 Abstract: It has so far remained a major challenge to quantitatively p… read moreAbstract: It has so far remained a major challenge to quantitatively predict the boson peak, a THz vibrational anomaly universal for glasses, from features in the amorphous structure. Using molecular dynamics simulations of a model Cu_{50}Zr_{50} glass, we decompose the boson peak to contributions from atoms residing in different types of Voronoi polyhedra. We then introduce a microscopic structural parameter to depict the "orientational order," using the vector pointing from the center atom to the farthest vertex of its Voronoi coordination polyhedron. This order parameter represents the most probable direction of transverse vibration at low frequencies. Its magnitude scales linearly with the boson peak intensity, and its spatial distribution accounts for the quasilocalized modes. This correlation is shown to be universal for different types of glasses. read less NOT USED (high confidence) L. Zhang, Y. Shibuta, X. Huang, C. Lu, and M. Liu, “Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: From interatomic potential perspective,” Computational Materials Science. 2019. link Times cited: 39 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) X. W. Zhou, D. Ward, and M. E. Foster, “A bond-order potential for the Al–Cu–H ternary system,” New Journal of Chemistry. 2018. link Times cited: 13 Abstract: Al-Based Al–Cu alloys have a very high strength to density r… read moreAbstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H2 dissociation, chemisorption, and absorption on Al–Cu surfaces. read less NOT USED (high confidence) S. M. Rassoulinejad-Mousavi and Y. Zhang, “Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum, Gold and Silver,” Scientific Reports. 2018. link Times cited: 33 NOT USED (high confidence) S. N. Divi, G. Agrahari, S. Kadulkar, S. Kumar, and A. Chatterjee, “Improved prediction of heat of mixing and segregation in metallic alloys using tunable mixing rule for embedded atom method,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 17 Abstract: Capturing segregation behavior in metal alloy nanoparticles … read moreAbstract: Capturing segregation behavior in metal alloy nanoparticles accurately using computer simulations is contingent upon the availability of high-fidelity interatomic potentials. The embedded atom method (EAM) potential is a widely trusted interatomic potential form used with pure metals and their alloys. When limited experimental data is available, the A-B EAM cross-interaction potential for metal alloys AxB1−x are often constructed from pure metal A and B potentials by employing a pre-defined ‘mixing rule’ without any adjustable parameters. While this approach is convenient, we show that for AuPt, NiPt, AgAu, AgPd, AuNi, NiPd, PtPd and AuPd such mixing rules may not even yield the correct alloy properties, e.g., heats of mixing, that are closely related to the segregation behavior. A general theoretical formulation based on scaling invariance arguments is introduced that addresses this issue by tuning the mixing rule to better describe alloy properties. Starting with an existing pure metal EAM potential that is used extensively in literature, we find that the mixing rule fitted to heats of mixing for metal solutions usually provides good estimates of segregation energies, lattice parameters and cohesive energy, as well as equilibrium distribution of metals within a nanoparticle using Monte Carlo simulations. While the tunable mixing rule generally performs better than non-adjustable mixing rules, the use of the tunable mixing rule may still require some caution. For e.g., in Pt–Ni system we find that the segregation behavior can deviate from the experimentally observed one at Ni-rich compositions. Despite this the overall results suggest that the same approach may be useful for developing improved cross-potentials with other existing pure metal EAM potentials as well. As a further test of our approach, mixing rule estimated from binary data is used to calculate heat of mixing in AuPdPt, AuNiPd, AuPtNi, AgAuPd and NiPtPd. Excellent agreement with experiments is observed for AuPdPt. read less NOT USED (high confidence) N. T. Brown, E. Martínez, and J. Qu, “Interfacial free energy and stiffness of aluminum during rapid solidification,” Acta Materialia. 2017. link Times cited: 12 NOT 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 NOT USED (high confidence) M. Atashafrooz and N. Mehdipour, “Many-Body Dissipative Particle Dynamics Simulation of Liquid–Vapor Coexisting Curve in Sodium,” Journal of Chemical & Engineering Data. 2016. link Times cited: 11 Abstract: It is known that pair potentials are not adequate to correct… read moreAbstract: It is known that pair potentials are not adequate to correctly describe the structure and dynamics of liquid metals. In this work many-body interactions in fluid sodium are taken into account through the generic form of the forces acting between fluid particles in the context of the many-body dissipative particle dynamics (DPD) simulation. It is shown that this method accurately takes into account the role of many-body interactions in the improvement of the equation of state and structural properties of sodium. A comparison of our calculated coexisting liquid and vapor densities with experiment indicates that this model well predicts the vapor pressure and the densities over a broad range of temperatures. Also the calculated radial distribution functions are in very close agreement with experimental values. However, the calculated diffusion coefficient of sodium at low temperature deviates considerably from experiment. Although the soft-core “pair” potential in the original DPD method results in an equati... read less NOT USED (high confidence) C. O’Brien and S. Foiles, “Hydrogen segregation to inclined twin grain boundaries in nickel,” Philosophical Magazine. 2016. link Times cited: 14 Abstract: Low-mobility twin grain boundaries dominate the microstructu… read moreAbstract: Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a grain boundary at inclinations from . The angle corresponds to the rotation of the (coherent) into the (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete disconnections is constructed. Furthermore, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials. read less NOT USED (high confidence) N. Admal, J. Marian, and G. Po, “The atomistic representation of first strain-gradient elastic tensors,” Journal of The Mechanics and Physics of Solids. 2016. link Times cited: 36 NOT USED (high confidence) S. M. Rassoulinejad-Mousavi, Y. Mao, and Y. Zhang, “Evaluation of Copper, Aluminum and Nickel Interatomic Potentials on Predicting the Elastic Properties,” arXiv: Computational Physics. 2016. link Times cited: 63 Abstract: Choice of appropriate force field is one of the main concern… read moreAbstract: Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale has been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology (NIST), as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12 and C44 were found for Cu, Al and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including Bulk, Shear and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials were fitted for a specific compound may not necessarily work accurately for all the existing pure species. read less NOT USED (high confidence) J.-feng Tang, L. Deng, S. Xiao, H. Deng, X. Zhang, and W. Hu, “Chemical Ordering and Surface Segregation in Cu–Pt Nanoalloys: The Synergetic Roles in the Formation of Multishell Structures,” Journal of Physical Chemistry C. 2015. link Times cited: 29 Abstract: We performed Monte Carlo simulations coupled with MAEAM pote… read moreAbstract: We performed Monte Carlo simulations coupled with MAEAM potentials to study the surface segregation and chemical ordering patterns in Cu–Pt nanoalloy particles for a broad range of sizes, shapes, composition, and temperature. It was found that both the Cu segregation on the surface and the chemical ordering in the core are the general rules and usually compete with each other. Surface segregation of Cu is enhanced with increasing particle size or surface openness or global Cu composition. Despite their different morphologies, most of the types of ordered phases in the core region are the same as bulk alloys. Due to the modification or suppression effects of surface segregation, the degrees of chemical ordering shift to the Pt-richer side and are more apparent in a large-sized particle. Particularly, at a narrow composition range, the multishell structures (onion-ring or multishell/maze-like core) form in (truncated) octahedrons, illustrating a subtle synergy between the segregated Cu {111} facets and the ... read less NOT USED (high confidence) X. W. Zhou, D. Ward, M. Foster, and J. Zimmerman, “An analytical bond-order potential for the copper–hydrogen binary system,” Journal of Materials Science. 2015. link Times cited: 18 NOT USED (high confidence) F. Taherkhani, H. Akbarzadeh, M. Feyzi, and H. Rafiee, “Disorder effect on heat capacity, self-diffusion coefficient, and choosing best potential model for melting temperature, in gold–copper bimetallic nanocluster with 55 atoms,” Journal of Nanoparticle Research. 2015. link Times cited: 12 NOT USED (high confidence) J.-feng Tang, L. Deng, H. Deng, S. Xiao, X. Zhang, and W. Hu, “Surface Segregation and Chemical Ordering Patterns of Ag-Pd Nanoalloys: Energetic Factors, Nanoscale Effects, and Catalytic Implication,” Journal of Physical Chemistry C. 2014. link Times cited: 31 Abstract: We performed Monte Carlo simulations to determine the roles … read moreAbstract: We performed Monte Carlo simulations to determine the roles of energetic factors and nanoscale effects in the surface segregation and chemical ordering patterns of Ag–Pd nanoalloy particles. Ag atoms significantly segregate onto the surface and preferentially occupy the low-coordinated sites, which significantly reduces the surface and strain energies of the nanoalloys. The segregation isotherms reveal that surface Ag composition is enhanced with increasing particle size or Ag concentration to circumvent the finite matter effects. Chemical ordering favored by attractive heterobonds can coexist and compete with surface segregation. Accordingly, small and Pd-rich nanoalloys display a continuous transition from Pd-core/mixing-shell to mixing-core/Ag-shell, where an ordered core is absent as a result of surface segregation and limited Ag supply. By contrast, large nanoalloys with equimolar or Ag-rich concentration exhibit the strong core ordering characteristics of bulk alloys. Particularly, surface patterns ... read less NOT USED (high confidence) C. Tiwary, S. Chakraborty, D. Mahapatra, and K. Chattopadhyay, “Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification,” Journal of Applied Physics. 2014. link Times cited: 28 Abstract: This paper attempts to gain an understanding of the effect o… read moreAbstract: This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al2Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al2Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different length scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but t... read less NOT USED (high confidence) D. Belashchenko, “Computer simulation of liquid metals,” Physics—Uspekhi. 2013. link Times cited: 84 Abstract: Methods for and the results of the computer simulation of li… read moreAbstract: Methods for and the results of the computer simulation of liquid metals are reviewed. Two basic methods, classical molecular dynamics with known interparticle potentials and the ab initio method, are considered. Most attention is given to the simulated results obtained using the embedded atom model (EAM). The thermodynamic, structural, and diffusion properties of liquid metal models under normal and extreme (shock) pressure conditions are considered. Liquid-metal simulated results for the Groups I–IV elements, a number of transition metals, and some binary systems (Fe–C, Fe–S) are examined. Possibilities for the simulation to account for the thermal contribution of delocalized electrons to energy and pressure are considered. Solidification features of supercooled metals are also discussed. read less NOT USED (high confidence) Y.-N. Wen, “Study of the surface relaxation and single vacancy formation in very thin Cu (001) film by using MAEAM,” Central European Journal of Physics. 2013. link Times cited: 4 Abstract: The surface relaxation and the formation of a single vacancy… read moreAbstract: The surface relaxation and the formation of a single vacancy in very thin Cu (001) film formed by 2 ∼ 14 atomic layers have been studied by using MAEAM and MD simulation. For the surface relaxtion, the highest surface energy is in the l = 2 atomic layers. The multilayer relaxation mainly occurs between the first two atomic layers, and the maximum contractive displacement is obtained in the very thin Cu (001) film formed by l = 3 atomic layers. For the vacancy formed in l′ = 1 of the very thin Cu (001) film formed by l = 2 ∼ 14 layers, the most difficult site in the film formed by l = 3 atomic layers. read less NOT USED (high confidence) X. Cheng, J.-P. Zhang, H. Zhang, and F. Zhao, “Molecular dynamics simulations on the melting, crystallization, and energetic reaction behaviors of Al/Cu core-shell nanoparticles,” Journal of Applied Physics. 2013. link Times cited: 16 Abstract: Using molecular dynamics simulations combined with the embed… read moreAbstract: Using molecular dynamics simulations combined with the embedded atom method potential, we investigate the heating, cooling, and energetic reacting of core-shell structured Al-Cu nanoparticles. The thermodynamic properties and structure evolution during continuous heating and cooling processes are also investigated through the characterization of the total potential energy distribution, mean-square-distance and radial distribution function. Some behaviors related to nanometer scale Cu/Al functional particles are derived that two-way diffusion of Al and Cu atoms, glass phase formation for the fast cooling rate, and the crystal phase formation for the low cooling rate. Two-way atomic diffusion occurs first and causes the melting and alloying. In the final alloying structure, Cu and Al atoms mixed very well except for the outmost shell which has more Al atoms. For the investigation of the thermal stability and energetic reaction properties, our study show that a localized alloying reaction between the Al core... read less NOT USED (high confidence) D. Lin, Y. Wang, S. Shang, Z. Lu, Z.-kui Liu, and X. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Science China Physics, Mechanics and Astronomy. 2013. link Times cited: 1 NOT USED (high confidence) D. Lin, Y. Wang, S. Shang, Z. Lu, Z.-kui Liu, and X. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Science China Physics, Mechanics and Astronomy. 2013. link Times cited: 0 NOT USED (high confidence) L. Deng, H. Deng, S. Xiao, J.-feng Tang, and W. Hu, “Morphology, dimension, and composition dependence of thermodynamically preferred atomic arrangements in Ag-Pt nanoalloys.,” Faraday discussions. 2013. link Times cited: 23 Abstract: The present article is on Metropolis Monte Carlo simulations… read moreAbstract: The present article is on Metropolis Monte Carlo simulations coupled with semiempirical potentials to obtain the thermodynamically preferred configurations of Ag-Pt nanoalloys. The effects of particle size, morphology or alloy composition on the surface segregation and the chemical ordering patterns were investigated. Surface segregation of Ag is observed in all Ag-Pt nanoalloys. Such segregation develops quickly as the increase of particle sizes or global Ag composition. Generally, Ag surface enrichment is more apparent for more open particles except for large sized icosahedron (ICO) nanoalloys. The most energetically favorable chemical ordering patterns gradually evolve from Pt-core/Ag-shell to onion-like structures when the global Ag composition increases. Due to the site preference of Ag segregation, the presence of partly alloyed facets and Ag blocked vertices or edges at low global Ag compositions can modify the electronic and geometric structures on the nanoalloys' surface. The coupling between Pt and Ag sites is a topic of particular interest for catalysis. The detailed atomistic understanding of atomic arrangements in Ag-Pt nanoalloys is essential to intelligently design robust and active nanocatalysts with a low cost. read less NOT USED (high confidence) G. Rusina and E. Chulkov, “Phonons on the clean metal surfaces and in adsorption structures,” Russian Chemical Reviews. 2013. link Times cited: 15 Abstract: The state-of-the-art studies of the vibrational dynamics of … read moreAbstract: The state-of-the-art studies of the vibrational dynamics of clean metal surfaces and metal surface structures formed upon the sub-monolayer adsorption of the atoms of various elements are considered. A brief historical survey of the milestones of investigations of surface phonons is presented. The results of studies of the atomic structure and vibration characteristics of surfaces with low and high Miller indices and adsorption structures are analyzed. It is demonstrated that vicinal surfaces of FCC metals tend to exhibit specific vibrational modes located on the step and polarized along the step. Irrespective of the type and position of adsorption or the substrate structure, the phonon spectra of sub-monolayer adsorption structures always tend to display two modes for combined translational displacements of adatoms and for coupled vibrations of substrate atoms and adatoms polarized in the direction normal to the surface. The bibliography includes 202 references. read less 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) B.-juan Yang, Y. T. Zhou, D.-Z. Chen, and X. Ma, “Local decomposition induced by dislocation motions inside precipitates in an Al-alloy,” Scientific Reports. 2013. link Times cited: 46 NOT USED (high confidence) D. Suh and K. Yasuoka, “Nanoparticle growth analysis by molecular dynamics: cubic seed.,” The journal of physical chemistry. B. 2012. link Times cited: 16 Abstract: Growth of a cubic nanoparticle was studied by classical mole… read moreAbstract: Growth of a cubic nanoparticle was studied by classical molecular dynamics simulation for three seed sizes in nine different supersaturation ratios. Similar to the spherical seed in our previous study, for high supersaturation ratios, a two-stage phenomenon that consists of an initial heterogeneous growth around the seed and homogeneous nucleation at various sites within the system was observed. A decomposition of the distinct phenomenon was carried out and the results were compared to that from the spherical seed. The homogeneous nucleation characteristics for high supersaturation ratios show no significant difference, but as the supersaturation ratio decreases, the ratio of the nucleation rate for the systems with different seed shapes shows a deviation from unity. Other tendencies are nearly identical to that seen from the spherical seed study and the physical rationales are alike. The heterogeneous growth rate was greater by a factor of 3 to 10, even though the number of molecules in each seed class was nearly identical, which is evidence of a shape effect. Furthermore, cluster formation free energy analysis was conducted and the results were compared with the classical nucleation theory and condensation theory. The disk-shape modification of the classical nucleation theory was used for growth on the cubic seed and produced a similar deviation to that of the spherical seed, which used a cap-shape modification. Additionally, the condensation theory showed a better agreement compared with the sphere. Finally, the nanoparticle growth mechanism on the seeds along with the packing and surface diffusion characteristics was analyzed and showed why and how the nanoparticle grows. read less NOT USED (high confidence) M. Backman, N. Juslin, and K. Nordlund, “Bond order potential for gold,” The European Physical Journal B. 2012. link Times cited: 11 NOT USED (high confidence) K. Ghosh, “Melting curve of metals using classical molecular dynamics simulations,” Journal of Physics: Conference Series. 2012. link Times cited: 2 Abstract: The melting curves of Cu and Al have been generated using cl… read moreAbstract: The melting curves of Cu and Al have been generated using classical molecular dynamics simulation. The embedded atom method potential of Cai and Ye has been used to account for the interactions between atoms. The results obtained for both the metals agree well with Diamond Anvil Cell and with ab initio MD simulation results like the hysteresis or Z-method. read less NOT USED (high confidence) Y. Lü, H.-B. Cheng, and M. Chen, “A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals.,” The Journal of chemical physics. 2012. link Times cited: 17 Abstract: The self-diffusion coefficients D and the viscosities η of e… read moreAbstract: The self-diffusion coefficients D and the viscosities η of elemental Ni, Cu, and Ni-Si alloys have been calculated over a wide temperature range by molecular dynamics simulations. For elemental Ni and Cu, Arrhenius-law variations of D and η with temperature dominate. The temperature dependence of Dη can be approximated by a linear relation, whereas the Stokes-Einstein relation is violated. The calculations of D and η are extended to the regions close to the crystallization of Ni(95)Si(5), Ni(90)Si(10), and the glass transitions of Ni(80)Si(20) and Ni(75)Si(25). The results show that both D and η strongly deviate from the Arrhenius law in the vicinity of phase transitions, exhibiting a power-law divergence. We find a decoupling of diffusion and viscous flow just above the crystallization of Ni(95)Si(5) and Ni(90)Si(10). For the two glass-forming alloys, Ni(80)Si(20) and Ni(75)Si(25), the relation Dη = const is obeyed as the glass transition is approached, indicating a dynamic coupling as predicted by the mode-coupling theory. This coupling is enhanced with increasing Si composition and at 25%, Si spans a wide temperature range through the melting point. The decoupling is found to be related to the distribution of local ordered structure in the melts. The power-law governing the growth of solid-like clusters prior to crystallization creates a dynamic heterogeneity responsible for decoupling. read less NOT USED (high confidence) K. Yun et al., “Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles,” arXiv: Materials Science. 2012. link Times cited: 67 NOT USED (high confidence) Y. Lu, J. Song, J. Huang, and J. Lou, “Surface dislocation nucleation mediated deformation and ultrahigh strength in sub-10-nm gold nanowires,” Nano Research. 2011. link Times cited: 81 NOT USED (high confidence) S. Zhao, J. Li, and B. Liu, “Favored composition region for metallic glass formation and atomic configurations in the ternary Ni–Zr–Ti system derived from n-body potential through molecular dynamics simulations,” Journal of Materials Research. 2011. link Times cited: 6 Abstract: An atomistic scheme is developed based on constructed n-body… read moreAbstract: An atomistic scheme is developed based on constructed n-body potential to investigate the glass-forming composition region and atomic configurations in Ni–Zr–Ti system. The glass-forming ranges derived from the n-body potentials through molecular dynamics simulations for the binary Ni–Zr, Ni–Ti, Zr–Ti, and ternary Ni–Zr–Ti systems turns out to be very compatible with theoretical studies and experimental observations. Moreover, the coordination numbers (CNs), microchemical inhomogeneity parameter, and Honeycutt and Anderson pair analysis are also computed to exam the local atomic configurations during crystal-to-amorphous phase transition. It is found that average total CNs of amorphous phases are significantly larger compared with those in solid solution counterparts, owing to the increased fractions of CNs from 13 to 16. A tendency in forming the chemical short-range orders also exists in binary and ternary metallic glasses in the Ni–Zr–Ti system and icosahedra-related atomic configurations play important role in forming those orders. read less NOT USED (high confidence) Y. J. Lv and M. Chen, “Thermophysical Properties of Undercooled Alloys: An Overview of the Molecular Simulation Approaches,” International Journal of Molecular Sciences. 2011. link Times cited: 20 Abstract: We review the studies on the thermophysical properties of un… read moreAbstract: We review the studies on the thermophysical properties of undercooled metals and alloys by molecular simulations in recent years. The simulation methods of melting temperature, enthalpy, specific heat, surface tension, diffusion coefficient and viscosity are introduced and the simulated results are summarized. By comparing the experimental results and various theoretical models, the temperature and the composition dependences of the thermophysical properties in undercooled regime are discussed. read less 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) T. Ronggang, S. Jiu-xun, Y. Wei, and Y. Fei, “Three equations of state and their application to transition metals,” Physica Scripta. 2010. link Times cited: 0 Abstract: A modified generalized Morse (mGMSE) equation of state (EOS)… read moreAbstract: A modified generalized Morse (mGMSE) equation of state (EOS) is proposed that can incorporate the cohesive energy data correctly. It is compared with a four-parameter modified Rose (MR) EOS, which is proposed by following Rose's approach, and the Murnaghan (MNH) EOS. The MR, mGMSE and MNH EOSs are applied to five transition metals and then compared to the available experimental compression data. The results obtained show that for all pressure ranges, the mGMSE EOS fits experimental data most accurately. From a comparison of the variation in pressure and energy versus the compression ratio between MR and mGMSE EOSs, it is clear that the pressure and energy of the MR EOS oscillate both in the neighborhood of (V/V0 ) ≈ 0.005 and in the range (V/V0 )> 1. Generally speaking, the mGMSE EOS has many evident advantages over the other two EOSs, while the practical applications of the MR EOS are seriously limited because of physically incorrect oscillations. read less NOT USED (high confidence) S. Zhao, J. Li, and B. Liu, “Local structure of the Zr–Al metallic glasses studied by proposed n-body potential through molecular dynamics simulation,” Journal of Materials Research. 2010. link Times cited: 9 Abstract: An n -body potential is first constructed for the Zr–Al syst… read moreAbstract: An n -body potential is first constructed for the Zr–Al system and proven to be realistic by reproducing a number of important properties of the system. Applying the constructed potential, molecular dynamics simulations, chemical short-range order (CSRO) calculation, and Honeycutt and Anderson (HA) pair analysis are carried out to study the Zr–Al metallic glasses. It is found that for the binary Zr–Al system, metallic glasses are energetically favored to be formed within composition range of 35–75 at.% Al. The calculation shows that the CSRO parameter is negative and could be up to −0.17, remarkably indicating that there exists a chemical short-range order in the Zr–Al metallic glasses. The HA pair analysis also reveals that there are diverse short-range packing units in the Zr–Al metallic glasses, in which icosahedra and icosahedra/face-centered cubic (fcc)-defect structures are predominant. read less NOT USED (high confidence) R. Khusnutdinoff and A. Mokshin, “Local structural order and single-particle dynamics in metallic glass,” Bulletin of the Russian Academy of Sciences: Physics. 2010. link Times cited: 18 NOT USED (high confidence) M. Yeo and Y. Jang, “Molecular dynamics simulation of a nanoscale sliding layer system,” Wear. 2010. link Times cited: 5 NOT USED (high confidence) S. Y. Kim and H. S. Park, “On the utility of vacancies and tensile strain-induced quality factor enhancement for mass sensing using graphene monolayers,” Nanotechnology. 2010. link Times cited: 34 Abstract: We have utilized classical molecular dynamics to investigate… read moreAbstract: We have utilized classical molecular dynamics to investigate the mass sensing potential of graphene monolayers, using gold as the model adsorbed atom. In doing so, we report two key findings. First, we find that while perfect graphene monolayers are effective mass sensors at very low (T < 10 K) temperatures, their mass sensing capability is lost at higher temperatures due to diffusion of the adsorbed atom at elevated temperatures. We demonstrate that even if the quality (Q) factors are significantly elevated through the application of tensile mechanical strain, the mass sensing resolution is still lost at elevated temperatures, which demonstrates that high Q-factors alone are insufficient to ensure the mass sensing capability of graphene. Second, we find that while the introduction of single vacancies into the graphene monolayer prevents the diffusion of the adsorbed atom, the mass sensing resolution is still lost at higher temperatures, again due to Q-factor degradation. We finally demonstrate that if the Q-factors of the graphene monolayers with single vacancies are kept acceptably high through the application of tensile strain, then the high Q-factors, in conjunction with the single atom vacancies to stop the diffusion of the adsorbed atom, enable graphene to maintain its mass sensing capability across a range of technologically relevant operating temperatures. read less NOT USED (high confidence) S. Kwon, Y. Lee, J. Y. Park, D. Sohn, J. Lim, and S. Im, “An efficient three-dimensional adaptive quasicontinuum method using variable-node elements,” J. Comput. Phys. 2009. link Times cited: 21 NOT USED (high confidence) B. Shan et al., “First-principles-based embedded atom method for PdAu nanoparticles,” Physical Review B. 2009. link Times cited: 48 Abstract: One of the key problems in studying alloy nanoparticle catal… read moreAbstract: One of the key problems in studying alloy nanoparticle catalysis is their surface morphology and segregation behavior. We have developed an accurate embedded atom method (EAM) potential and employed it in the simulation of PdAu metal alloy nanoparticles. The potential was parameterized based on an extensive set of density-functional-theory (DFT) calculations of metal clusters in addition to bulk-alloy properties. The EAM potential accurately reproduces DFT energies of both bulk PdAu alloys and small nanoparticles. We utilized the developed EAM potential in a Monte Carlo simulation of PdAu nanoparticles ranging from 55-atom $(\ensuremath{\sim}1\text{ }\text{nm})$ to 5083-atom particles $(\ensuremath{\sim}4.5\text{ }\text{nm})$. The effects of different factors (particle size, temperature, and composition ratios) on the segregation behavior of PdAu alloy are examined. Our simulation results quantitatively reveal the extent of surface segregation and a strong dependence of surface morphology on the nanoparticle size. read less NOT USED (high confidence) K. Tai, Y. Dai, and B. Liu, “Metastable phase formation and magnetic properties of the Fe-Nb system studied by atomistic modeling and ion beam mixing,” Journal of Applied Physics. 2008. link Times cited: 8 Abstract: With the aid of ab initio calculations, an n-body Fe–Nb embe… read moreAbstract: With the aid of ab initio calculations, an n-body Fe–Nb embedded-atom potential is first constructed and then applied to study the crystal-to-amorphous phase transition through molecular dynamic simulations. The simulations determine that the glass-forming range of the Fe–Nb system is 18–83 at. % of Nb. In ion beam mixing experiments, five Fe–Nb multilayered films with overall compositions of Fe85Nb15, Fe75Nb25, Fe55Nb45, Fe25Nb75, and Fe15Nb85, respectively, are irradiated by 200 keV xenon ions to doses in the range of (1–7)×1015Xe+/cm2. The result shows that the Fe–Nb metallic glasses can be synthesized within a composition range of 25–75 at. % of Nb, matching reasonably well the theoretical prediction. Moreover, in the Fe55Nb45 sample, a fcc-structured alloy phase with a large lattice constant of a≈0.408 nm was obtained at a dose of 3×1015 Xe+/cm2 and the associated magnetic moment per Fe atom was measured to be 2.41μB. The observed magnetic moment is much greater than the initial value of 1.42μB in th... read less NOT USED (high confidence) A. Fortini, M. Mendelev, S. Buldyrev, and D. Srolovitz, “Asperity contacts at the nanoscale: Comparison of Ru and Au,” Journal of Applied Physics. 2008. link Times cited: 52 Abstract: We develop and validate an interatomic potential for rutheni… read moreAbstract: We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis/Sinclair representation. We confirm that the potential yields a stable hcp lattice with reasonable lattice and elastic constants and surface and stacking fault energies. We employ molecular dynamics simulations to bring two surfaces together, one flat and the other with a single asperity. We compare the process of asperity contact formation and breaking in Au and Ru, two materials currently in use in microelectromechanical system switches. While Au is very ductile at 150 and 300 K, Ru shows considerably less plasticity at 300 and 600 K (approximately the same homologous temperature). In Au, the asperity necks down to a single atom thick bridge at separation. While similar necking occurs in Ru at 600 K, it is much more limited than in Au. On the other hand, at 300 K, Ru breaks by a much more brittle process of fracture/decohesion with limited plastic deformation. read less NOT USED (high confidence) D. Wang, A. Villa, F. Porta, L. Prati, and D. Su, “Bimetallic Gold/Palladium Catalysts: Correlation between Nanostructure and Synergistic Effects,” Journal of Physical Chemistry C. 2008. link Times cited: 220 Abstract: Au nanoparticles are known to be a good catalyst or an effec… read moreAbstract: Au nanoparticles are known to be a good catalyst or an effective promoter for a wide range of catalytic reactions. Bimetallic Au−Pd nanoparticles supported on activated carbon were synthesized following a two-step procedure: immobilization of Au sol onto activated carbon followed by immobilization of Pd(0). The catalysts showed superior activities compared to monometallic Pd or Au nanoparticles on the same support. A series of catalysts with Au:Pd ratios varying from 9.5:0.5 to 2:8 were prepared. These catalysts were characterized by TEM, HRTEM, EDX, and X-ray mapping techniques to obtain morphological information, particle size distributions, crystalline structure, and distribution of the two metals. Correlating with the result from catalytic tests of selective oxidation of glycerol to glyceric acid, we found that the surface configuration of Pd monomers isolated by Au atoms has a substantial effect on activity and stability. The Au:Pd ratio on the surface of the particles is the key parameter and can be... read less NOT USED (high confidence) K. Tai, X.-J. He, and B. Liu, “Amorphous phase formation, spinodal decomposition, and fractal growth of nanocrystals in an immiscible Hf–Nb system studied by ion beam mixing and atomistic modeling,” Journal of Applied Physics. 2008. link Times cited: 2 Abstract: In the equilibrium immiscible Hf–Nb system characterized by … read moreAbstract: In the equilibrium immiscible Hf–Nb system characterized by a positive heat of formation, five Hf–Nb metallic glasses with overall compositions of Hf84Nb16, Hf65Nb35, Hf45Nb55, Hf38Nb62, and Hf20Nb80 are obtained by ion beam mixing with properly designed Hf–Nb multilayered films, suggesting a glass-forming composition range of 16–80 at.% of Nb. For the special case of Hf45Nb55 located at the ridge point on the convex free energy curve, dual-glass phases are formed at a dose of 2×1015 Xe+/cm2, which results from a spinodal decomposition of the expected Hf45Nb55 amorphous phase. With increasing irradiation dose, fractal growth of nanocrystals (around 20 nm) appears in the major glass phase and the dimension is determined to be from 1.70 to 1.84 within a dose range of (4–7)×1015 Xe+/cm2. In atomistic modeling, a n-body Hf–Nb potential is first constructed with the aid of ab initio calculations. Applying the constructed potential, molecular dynamics simulations using the hcp and bcc solid solution models, rev... read less NOT USED (high confidence) K. Tai, L. Wang, and B. Liu, “Distinct atomic structures of the Ni-Nb metallic glasses formed by ion beam mixing,” Journal of Applied Physics. 2007. link Times cited: 9 Abstract: Four Ni-Nb metallic glasses are obtained by ion beam mixing … read moreAbstract: Four Ni-Nb metallic glasses are obtained by ion beam mixing and their compositions are measured to be Ni77Nb23, Ni55Nb45, Ni31Nb69, and Ni15Nb85, respectively, suggesting that a composition range of 23–85 at. % of Nb is favored for metallic glass formation in the Ni-Nb system. Interestingly, diffraction analyses show that the structure of the Nb-based Ni31Nb69 metallic glass is distinctly different from the structure of the Nb-based Ni15Nb85 metallic glass, as the respective amorphous halos are located at 2θ≈38 and 39 deg. To explore an atomic scale description of the Ni-Nb metallic glasses, an n-body Ni-Nb potential is first constructed with an aid of the ab initio calculations and then applied to perform the molecular dynamics simulation. Simulation results determine not only the intrinsic glass forming range of the Ni-Nb system to be within 20–85 at. % of Nb, but also the exact atomic positions in the Ni-Nb metallic glasses. Through a statistical analysis of the determined atomic positions, a new domin... read less NOT USED (high confidence) Y. Ciftci, K. Çolakoǧlu, S. Ozgen, and S. Kazanç, “The calculation of some thermoelastic properties and pressure–temperature (P–T) diagrams of Rh and Sr using molecular dynamics simulation,” Journal of Physics: Condensed Matter. 2007. link Times cited: 4 Abstract: In this study, molecular dynamics simulations are carried ou… read moreAbstract: In this study, molecular dynamics simulations are carried out using a modified many-body Morse potential function in the framework of the embedded-atom method (EAM). Pressure–temperature (P–T) diagrams are determined for Rh and Sr. For the metals the bulk moduli are calculated from the pressure versus volume curves, and specific heats are calculated from the enthalpy versus temperature curves. The temperature and pressure dependence of the elastic constants and bulk moduli are also calculated for Rh and Sr. The obtained results are in good agreement with the available experimental data. read less NOT USED (high confidence) K. Tai, N. Gao, X. Dai, J. Li, and B. Liu, “Formation and atomic configuration of binary metallic glasses studied by ion beam mixing and molecular dynamics simulation,” Journal of Applied Physics. 2007. link Times cited: 4 Abstract: Metallic glasses are obtained in an immiscible Ag–Nb system … read moreAbstract: Metallic glasses are obtained in an immiscible Ag–Nb system with overall composition ranging from 25to90at.% of Nb by ion beam mixing. Interestingly, the diffraction analysis shows that the formed Nb-rich metallic glass features are two distinct atomic configurations. In atomistic modeling, an n-body Ag–Nb potential is derived, under the assistance of ab initio calculation, and then applied in molecular dynamics simulations. An atomic configuration is discovered, i.e., an icositetrahedral ordering, and as well as an icosahedral ordering observed in the Ag–Nb metallic glasses and in some previously reported systems. Simulations confirm that the two dominate local atomic packing units are formed through a structural phase transition from the Nb-based bcc and fcc solid solutions, respectively, suggesting a concept of structural heredity that the crystalline structure of the constituent metals play a decisive role in determining the atomic structure of the resultant metallic glasses. read less NOT USED (high confidence) G. Ferah, K. Çolakoǧlu, Y. Ciftci, S. Ozgen, and S. Kazanç, “A molecular dynamics study on iridium,” Central European Journal of Physics. 2007. link Times cited: 5 Abstract: In this study, molecular dynamics simulations are performed … read moreAbstract: In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants (SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental findings for iridium. read less NOT USED (high confidence) H. Nam and D. Srolovitz, “Molecular dynamics simulation of Ga penetration along Σ5 symmetric tilt grain boundaries in an Al bicrystal,” Physical Review B. 2007. link Times cited: 31 Abstract: Liquid metal embrittlement (LME) is a common feature of syst… read moreAbstract: Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture characteristics, the penetration of nanometer-thick liquid metal films along the grain boundary is one of the hallmarks of the process. We employ EAM potentials optimized for Al-Ga binary alloys in a series of molecular dynamics simulations of an Al bicrystal (with a $\ensuremath{\Sigma}5$ 36.9\ifmmode^\circ\else\textdegree\fi{}(301)/[010] symmetric tilt boundary) in contact with liquid Ga with and without an applied stress. Our simulations clarify the mechanism of LME and how it is affected by applied stresses. The interplay of stress and penetrating Ga atoms leads to the nucleation of a train of dislocations on the grain boundary below the liquid groove root which climbs down the grain boundary at a nearly constant rate. The dislocation climb mechanism and the Ga penetration are coupled. While the dislocations do relax part of the applied stress, the residual stresses keep the grain boundary open, thereby allowing more, fast Ga transport to the penetration front (i.e., Ga layer thickening process). The coupled Ga transport and ``dislocation climb'' is the key to the anomalously fast, time-independent penetration of Ga along grain boundaries in Al. The simulations explain a wide range of experimental observations of LME in the Al-Ga literature. read less NOT USED (high confidence) J. Li, X. Dai, T. Wang, and B. Liu, “A binomial truncation function proposed for the second-moment approximation of tight-binding potential and application in the ternary Ni–Hf–Ti system,” Journal of Physics: Condensed Matter. 2007. link Times cited: 38 Abstract: We propose a two-parameter binomial truncation function for … read moreAbstract: We propose a two-parameter binomial truncation function for the second-moment approximation of the tight-binding (TB-SMA) interatomic potential and illustrate in detail the procedure of constructing the potentials for binary and ternary transition metal systems. For the ternary Ni–Hf–Ti system, the lattice constants, cohesion energies, elastic constants and bulk moduli of six binary compounds, i.e. L12 Ni3Hf, NiHf3, Ni3Ti, NiTi3, Hf3Ti and HfTi3, are firstly acquired by ab initio calculations and then employed to derive the binomial-truncated TB-SMA Ni–Hf–Ti potential. Applying the ab initio derived Ni–Hf–Ti potential, the lattice constants, cohesive energy, elastic constants and bulk moduli of another six binary compounds, i.e. D03 NiHf3, NiTi3 HfTi3, and B2 NiHf, NiTi, HfTi, and two ternary compounds, i.e. C1b NiHfTi, L21 Ni2HfTi, are calculated, respectively. It is found that, for the eight binary compounds studied, the calculated lattice constants and cohesion energies are in excellent agreement with those directly acquired from ab initio calculations and that the elastic constants and bulk moduli calculated from the potential are also qualitatively consistent with the results from ab initio calculations. read less NOT USED (high confidence) J. Liu, J.-zhou Zhao, and Z. Hu, “Kinetic details of the nucleation in supercooled liquid metals,” Applied Physics Letters. 2006. link Times cited: 25 Abstract: The kinetic details of the nucleation in a supercooled Ni6Cu… read moreAbstract: The kinetic details of the nucleation in a supercooled Ni6Cu4 melt are investigated using molecular dynamics simulation method. It is indicated that the nucleus is a random mixture of a large number of fcc structures and a small number of hcp structures. The growth rate of the nucleus increases linearly with undercooling (ΔT). The results show the microstructure evolution in the supercooled liquid of Ni6Cu4 clearly. read less NOT USED (high confidence) P. L. Williams, Y. Mishin, and J. C. Hamilton, “An embedded-atom potential for the Cu–Ag system,” Modelling and Simulation in Materials Science and Engineering. 2006. link Times cited: 430 Abstract: A new embedded-atom method (EAM) potential has been construc… read moreAbstract: A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag. Combining this potential with an existing EAM potential for Cu, a binary potential set for the Cu–Ag system has been constructed by fitting the cross-interaction function to first-principles energies of imaginary Cu–Ag compounds. Although properties used in the fit refer to the 0 K temperature (except for thermal expansion factors of pure Cu and Ag) and do not include liquid configurations, the potentials demonstrate good transferability to high-temperature properties. In particular, the entire Cu–Ag phase diagram calculated with the new potentials in conjunction with Monte Carlo simulations is in satisfactory agreement with experiment. This agreement suggests that EAM potentials accurately fit to 0 K properties can be capable of correctly predicting simple phase diagrams. Possible applications of the new potential set are outlined. read less NOT USED (high confidence) X. Dai, Y. Kong, J. H. Li, and B. X. Liu, “Extended Finnis–Sinclair potential for bcc and fcc metals and alloys,” Journal of Physics: Condensed Matter. 2006. link Times cited: 138 Abstract: We propose an extended Finnis–Sinclair (FS) potential by ext… read moreAbstract: We propose an extended Finnis–Sinclair (FS) potential by extending the repulsive term into a sextic polynomial for enhancing the repulsive interaction and adding a quartic term to describe the electronic density function. It turns out that for bcc metals the proposed potential not only overcomes the ‘soft’ behaviour of the original FS potential, but also performs better than the modified FS one by Ackland et al, and that for fcc metals the proposed potential is able to reproduce the lattice constants, cohesive energies, elastic constant, vacancy formation energies, equations of state, pressure–volume relationships, melting points and melting heats. Moreover, for some fcc–bcc systems, e.g. the Ag–refractory metal systems, the lattice constants, cohesive energies and elastic constants of some alloys are reproduced by the proposed potential and are quite compatible with those directly determined by ab initio calculations. read less 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) S. Yuan and P. Jiang, “Thermal Conductivity of Small Nickel Particles,” International Journal of Thermophysics. 2006. link Times cited: 35 NOT USED (high confidence) H. H. Kart, M. Tomak, and T. Çagin, “Thermal and mechanical properties of Cu–Au intermetallic alloys,” Modelling and Simulation in Materials Science and Engineering. 2005. link Times cited: 41 Abstract: The thermal and mechanical properties of Cu, Au pure metals … read moreAbstract: The thermal and mechanical properties of Cu, Au pure metals and their ordered intermetallic alloys of Cu3Au(L12), CuAu(L10) and CuAu3(L12) are studied by using the molecular dynamics simulation. The effects of temperature and concentration on the physical properties of CuxAu1−x are analysed. Sutton–Chen (SC) and quantum Sutton–Chen (Q-SC) many-body potentials are used. The simulation results such as cohesive energy, density, elastic constants, bulk modulus, heat capacity, thermal expansion, melting points and phonon dispersion curves are in good agreement with the available experimental data at the various temperatures. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters. 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) H. B. Liu, U. Pal, A. Medina, C. Maldonado, and J. Ascencio, “Structural incoherency and structure reversal in bimetallic Au- Pd nanoclusters,” Physical Review B. 2005. link Times cited: 76 Abstract: Colloidal bimetallic nanoclusters of $\mathrm{Au}\ensuremath… read moreAbstract: Colloidal bimetallic nanoclusters of $\mathrm{Au}\ensuremath{-}\mathrm{Pd}$ were synthesized by simultaneous reduction of the metal ions from their corresponding chloride salts with polymer (PVP) stabilizer. Structural characterization of the samples with different $\mathrm{Au}∕\mathrm{Pd}$ ratios was made using high-resolution electron microscopy. Classical molecular dynamics simulation is used for structural thermodynamics and dynamic analysis of the bimetallic clusters. Structural incoherency and structure reversal mechanism in such bimetallic clusters were studied systematically for different atomic configurations, which explain the anomalies on the reported experimental results on such nanoclusters mainly by electron microscopy. Our simulation and experimental results revealed that stable ordered structures of the bimetallic cluster are Pd core/Au shell, random solid solutions and eutecticlike configurations. Though the Au-core/Pd-shell structure is stable at low temperature, the structure changes to Pd core/Au shell on heating at about $500\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. read less NOT USED (high confidence) R. F. Zhang, L. Kong, H. Gong, and B. Liu, “Comparative study of metastable phase formation in the immiscible Cu–W system by ab initio calculation and n-body potential,” Journal of Physics: Condensed Matter. 2004. link Times cited: 20 Abstract: The lattice constants and cohesive energies of some possible… read moreAbstract: The lattice constants and cohesive energies of some possible metastable Cu–W compounds are obtained by ab initio calculation and the formation of a metastable phase at Cu75W25 is predicted for the equilibrium immiscible Cu–W system. The prediction is in agreement with the fact that a metastable hcp phase was indeed observed in the Cu75W25 multilayer films upon ion beam mixing. Furthermore, some of the ab initio calculated properties are used in deriving an n-body Cu–W potential under the embedded atom method. The constructed Cu–W potential is then used to predict the phase stability of the metastable Cu–W phases over the entire composition and the prediction is also supported by some experimental observations. read less NOT USED (high confidence) U. Pal, J. F. S. Ramírez, H. B. Liu, A. Medina, and J. Ascencio, “Synthesis and structure determination of bimetallic Au/Cu nanoparticles,” Applied Physics A. 2004. link Times cited: 34 NOT USED (high confidence) H. Gong, L. Kong, and B. Liu, “Prediction of metastable phase formation in an immiscible Cu–Cr system from interatomic potential and ab initio calculation,” Journal of Materials Research. 2003. link Times cited: 2 Abstract: Ab initio calculation was performed to predict the structure… read moreAbstract: Ab initio calculation was performed to predict the structures, lattice constants, and cohesive energies of metastable Cu_75Cr_25 and Cu_50Cr_50 phases. An n-body Cu–Cr potential was derived through fitting to some ab initio calculated results and was capable of reproducing some intrinsic properties of the Cu–Cr system. Based on the derived potential, molecular dynamics simulations predicted that for a Cu_100− x Cr_ x alloy, the face-centered-cubic structure is more stable than the body-centered-cubic (bcc) one when 0 ≤ x ≤ 25, while the bcc structure becomes energetically favored when 25 < x ≤ 100. Interestingly, the predictions match well with the experimental observations. read less NOT USED (high confidence) J. Gale and A. Rohl, “The General Utility Lattice Program (GULP),” Molecular Simulation. 2003. link Times cited: 1866 Abstract: The General Utility Lattice Program (GULP) has been extended… read moreAbstract: The General Utility Lattice Program (GULP) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials. read less NOT USED (high confidence) K.-H. Hong, P. Cha, H. Nam, and J. Yoon, “The effect of lattice strain on step edge diffusion,” Metals and Materials International. 2003. link Times cited: 2 NOT USED (high confidence) P. R. Clia, K.-H. Hong, and J. Yoon, “Multi-scale simulation study for growth dynamics of irreversible islands during submonolayer epitaxy,” Metals and Materials International. 2003. link Times cited: 1 NOT USED (high confidence) J. Hoyt, J. W. Garvin, E. B. Webb, and M. Asta, “An embedded atom method interatomic potential for the Cu–Pb system,” Modelling and Simulation in Materials Science and Engineering. 2003. link Times cited: 57 Abstract: A simple procedure is used to formulate a Cu–Pb pair interac… read moreAbstract: A simple procedure is used to formulate a Cu–Pb pair interaction function within the embedded atom (EAM) method framework. Embedding, density and pair functions for pure Cu and pure Pb are taken from previously published EAM studies. Optimization of the Cu–Pb potential was achieved by comparing with experiment the computed heats of mixing for Cu–Pb liquid alloys and the equilibrium phase diagram, the latter being determined via a thermodynamic integration technique. The topology of the temperature-composition phase diagram computed with this EAM potential is consistent with experiment and features a liquid–liquid miscibility gap, low solubility of Pb in solid Cu and a monotectic reaction at approximately 1012 K. read less NOT USED (high confidence) B. Liu, W. Lai, and Z. J. Zhang, “Solid-state crystal-to-amorphous transition in metal‐metal multilayers and its thermodynamic and atomistic modelling,” Advances in Physics. 2001. link Times cited: 111 Abstract: In this review article, first a brief summary is presented c… read moreAbstract: In this review article, first a brief summary is presented concerning the formation of amorphous alloys (or metallic glasses) in binary metal systems by solid-state reaction of metallic multilayers. Secondly, under the framework of Miedema's model, thermodynamic modelling of crystal-to-amorphous transition is developed with special consideration of the excess interfacial free energy in metallic multilayers. Thirdly, the results of molecular dynamics simulations in some representative systems are presented, revealing the detailed kinetics of the crystal-to-amorphous transition on the atomic scale, such as the temperature/time dependence of interfacial reactions, the asymmetric growth of amorphous interlayers, and the nucleation and/or presence of growth barriers resulting from the interfacial texture. Fourthly, the critical solid solubilities of some representative systems are directly determined from the inter-atomic potentials through molecular dynamics simulations and then correlated with the metallic-glass-forming ability of the systems as well as their asymmetric growth during solid-state amorphization observed in experiments and/or simulations. read less NOT USED (high confidence) Y. Khait, I. Snapiro, H. Shechter, and D. Haskel, “Nanoscopic fluctuational dynamic model of anomalous temperature and concentration dependences in the Sn Mössbauer isomer shift in Ag-Sn alloys,” Journal of Physics: Condensed Matter. 2000. link Times cited: 1 Abstract: A nanoscopic fluctuational dynamic model is suggested for ob… read moreAbstract: A nanoscopic fluctuational dynamic model is suggested for observed anomalous reversible changes of the M?ssbauer isomer shift (ARCOMIS) found recently in Ag-Sn alloys not affected by long ageing. The model considers fluctuation-induced nanoscale large transient atomic displacements (LTADs) and material disordering. They cause electron localization, taking place simultaneously and permanently in the nanometre vicinities of M?ssbauer impurity atoms in the entire alloy. This causes an additional enhancement in the electron charge density |?f(0)|2 at the M?ssbauer nuclei, leading to the ARCOMIS at temperature Ts. These phenomena are generated by persistent sequences of nanoscale short-lived (picosecond) large energy fluctuations (SLEFs) of atomic particles of the peak thermal energy 0p>?E>>kT, which occur simultaneously and constantly in the material. The model leads to the following results. (i)?A SLEF-mediated dynamic mechanism for the ARCOMIS occurring at relatively low temperatures Ts is proposed. (ii)?The temperature Ts(Ag-Sn)?500?K is calculated, in good agreement with observations. (iii)?The narrow temperature interval ?T 3% is suggested. (vi)?An explanation is offered for the absence of the ARCOMIS in SnO2 material. (vii)?Similar results are obtained for the Au-Sn alloys not affected by long ageing, in good agreement with tentative experimental data. read less NOT USED (high confidence) Q. Zhang, W. Lai, G. Yang, and B. Liu, “Solid-state amorphization in Ni/Nb mutilayers studied by molecular-dynamics simulation together with experiments,” Journal of Physics: Condensed Matter. 2000. link Times cited: 6 Abstract: Based on an embedded-atom method, an n-body potential is dev… read moreAbstract: Based on an embedded-atom method, an n-body potential is developed for the Ni-Nb system and the potential is then applied in molecular-dynamics simulation to study the detailed process of interfacial reaction in an Ni-Nb sandwich model. It turns out that the solid-state amorphization is initiated by interface-crossing atomic migration and governed by diffusion-limited reaction in the Ni-Nb system characterized by a negative heat of formation. The simulation results are confirmed by thermal annealing experiments conducted at medium temperatures. read less NOT USED (high confidence) G. Barrera, R. Tendler, and E. P. Isoardi, “Structure and energetics of Cu-Au alloys,” Modelling and Simulation in Materials Science and Engineering. 2000. link Times cited: 21 Abstract: The structures and energetics of Cu-Au alloys over a wide ra… read moreAbstract: The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimental data taking vibrational contributions into account. Transitions to the disordered phases are studied using MC simulations in which not only anisotropic deformation of the unit cell and atomic movements are allowed, but also exchange of atoms of different type is explicitly considered. Our calculations reproduce all characteristic features of the order-disorder transitions, including the characteristic peaks in the plots of heat capacity as a function of temperature. read less NOT USED (high confidence) F. Cherne and P. Deymier, “CALCULATION OF VISCOSITY OF LIQUID NICKEL BY MOLECULAR DYNAMICS METHODS,” Scripta Materialia. 1998. link Times cited: 24 NOT USED (high confidence) H. Shechter, D. Haskel, E. Stern, and Y. Yacoby, “Anomalous concentration dependence of the Mössbauer isomer shift of Ag-Sn alloys,” Journal of Physics: Condensed Matter. 1998. link Times cited: 1 Abstract: The position of the Mössbauer resonant absorption line of wa… read moreAbstract: The position of the Mössbauer resonant absorption line of was measured at various temperatures and concentrations of substitutional Sn impurities in the -phase of the Ag-Sn alloy. Whereas 1.0 and 2.0 at.% Sn alloys showed the expected temperature dependence of the line shift (LS), 4.0 and 8.0 at.% Sn alloys showed several anomalous features. After aging at room temperature (RT) for several months, these alloys showed hysteresis of the LS from RT up to about 500 K. At about 520 K, the unusual slope transforms to its expected value but continues with an increased isomer shift (IS). Further thermal cycles resulted in the expected slope of the LS with no measurable hysteresis, except for the transition region around 520 K above which the IS increase persisted. The experiments indicate that after thermal cycling the high-concentration alloys are in an intermediate state below about 500 K, which becomes metastable at RT as shown by the changes with aging. The transition to the increased-IS state at , however, is independent of the thermal history. A discussion of the observed phenomena is presented, which is based on thermally induced changes in the Sn-Sn distribution (short-range order) that preserve the long-range order of the alloy. read less NOT USED (high confidence) J.-ping Du, C.-yu Wang, C.-yu Wang, and T. Yu, “Construction and application of multi-element EAM potential (Ni–Al–Re) in γ/γ′ Ni-based single crystal superalloys,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 44 Abstract: Based on experiments and first-principles calculations, a Ni… read moreAbstract: Based on experiments and first-principles calculations, a Ni–Al–Re system embedded atom method (EAM) potential is constructed for the γ(Ni)/γ′(Ni3Al) superalloy. The contribution of the inner elastic constants is considered in the fitting of Re with a hexagonal close-packed structure. Using this potential, point defects, planar defects and lattice misfit of γ(Ni) and γ′(Ni3Al) are investigated. The interaction between Re and the misfit dislocation of the γ(Ni)/γ′(Ni3Al) system is also calculated. We conclude that the embedding energy has an important effect on the properties of the alloys, such as the planar fault energies of Ni3Al, by considering the relationship between the charge transfer calculated from first-principles, the elastic constants of Ni3Al and the host electron density of the EAM potential. The multi-element potential predicts that Re does not form clusters in γ(Ni), which is consistent with recent experiments and first-principles calculations. read less NOT USED (high confidence) K. Saitoh and Y. Yonekawa, “Molecular Dynamics Study of Extraordinary Elastic Deformation Found in Gold Atomic Cluster,” Journal of Advanced Mechanical Design Systems and Manufacturing. 2010. link Times cited: 4 Abstract: Inelastic deformation of gold (Au) atomic cluster is investi… read moreAbstract: Inelastic deformation of gold (Au) atomic cluster is investigated by using molecular dynamics (MD) simulations. We performed compression and unloading tests in which silicon (Si) plates approach each other and push single Au cluster of 4 nm diameter in between. Possibility of super-elastic (hyper-elastic) behavior is first discussed in the present study. The potential function of embedded atom method is adopted inside Au cluster, whereas other interactions are formulated by simplified Lennard-Jones interaction. The cluster in MD simulation shows large recovery strain which is reversible in unloading process after compression. The recovery strain is estimated on average from 5 to 10%. It is found that there are deformation mechanisms depending on temperature of the cluster. Mechanism for low temperature is based on slip motion and that for high temperature is dominated by surface reconstruction. The strength of interaction energy between Si plate and the Au cluster which may cause pulling force and produce tensile state is investigated, referring to our AFM experiment. read less NOT USED (high confidence) P. Politzer and S. Boyd, “Molecular Dynamics Simulations of Energetic Solids,” Structural Chemistry. 2002. link Times cited: 38 |
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
