EAM potential (LAMMPS cubic hermite tabulation) for Pd (Universal6) developed by Adams, Foiles and Wolfer (1989) v000

Stephen M. Foiles; J. B. Adams; W. G. Wolfer

doi:10.25950/64e45892

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EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000

Interatomic potential for Palladium (Pd).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for Pd (Universal6) developed by Adams, Foiles and Wolfer (1989) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	EAM potential for Pd of Adams, Foiles and Wolfer (1989). The description in the parameter file header refers to this as the "universal 4" Pd functions, but the parameter file name is "u6". The potential is therefore identified as the "universal 6" form here in agreement with the file name.
Species The supported atomic species.	Pd
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Pd.html)
Content Other Locations	http://enpub.fulton.asu.edu/cms/potentials/main/main.htm

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Stephen M. Foiles J. B. Adams W. G. Wolfer
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Adams JB, Foiles SM, Wolfer WG. Self-diffusion and impurity diffusion of fee metals using the five-frequency model and the Embedded Atom Method. Journal of Materials Research. 1989;4(1):102–12. doi:10.1557/JMR.1989.0102 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Foiles SM, Adams JB, Wolfer WG. EAM potential (LAMMPS cubic hermite tabulation) for Pd (Universal6) developed by Adams, Foiles and Wolfer (1989) v000. OpenKIM; 2018. doi:10.25950/64e45892 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	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. 218 Citations (164 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . Y. Wang, Y. Guo, and W. Guo, “Screening effect of monolayer van der Waals crystals on surface deicing: a molecular simulation study.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 4 Abstract: Our extensive molecular dynamics simulations reveal a signif… read more Abstract: Our extensive molecular dynamics simulations reveal a significant screening effect of monolayer graphene and hexagonal boron nitride (h-BN) on surface deicing of substrates with different degrees of hydrophilicity, including superhydrophilic (SHP) and superhydrophobic (SHB) substrates. Compared with bare surfaces, graphene and h-BN reduce the interfacial shear strength and the normal detaching strength of ice on an SHP substrate but increase the shear and detaching strengths on hydrophobic and SHB substrates. However, the shear and detaching strengths of ice become approximately unified on all of the surfaces, when interface ice layers melt into liquid water, demonstrating the screening capability from graphene and h-BN that weakens the influence of substrates on ice adhesion. Graphene and h-BN coatings suppress ice premelting on the SHP surface and change the dielectric constant of interface ice or water. This work could deepen our understanding of the role of van der Waals crystals in deicing coating. read less M. Wagih, P. M. Larsen, and C. Schuh, “Learning grain boundary segregation energy spectra in polycrystals,” Nature Communications. 2020. link Times cited: 62 V. Samsonov, I. Talyzin, S. Vasilyev, and M. Alymov, “On the Mechanisms of Coalescence of Nanodroplets and Sintering of Solid Particles,” Colloid Journal. 2020. link Times cited: 2 N. Karkalos and A. Markopoulos, “Molecular Dynamics Study of the Effect of Abrasive Grains Orientation and Spacing during Nanogrinding,” Micromachines. 2020. link Times cited: 9 Abstract: Grinding at the nanometric level can be efficiently employed… read more Abstract: Grinding at the nanometric level can be efficiently employed for the creation of surfaces with ultrahigh precision by removing a few atomic layers from the substrate. However, since measurements at this level are rather difficult, numerical investigation can be conducted in order to reveal the mechanisms of material removal during nanogrinding. In the present study, a Molecular Dynamics model with multiple abrasive grains is developed in order to determine the effect of spacing between the adjacent rows of abrasive grains and the effect of the rake angle of the abrasive grains on the grinding forces and temperatures, ground surface, and chip formation and also, subsurface damage of the substrate. Findings indicate that nanogrinding with abrasive grains situated in adjacent rows with spacing of 1 Å leads directly to a flat surface and the amount of material remaining between the rows of grains remains minimal for spacing values up to 5 Å. Moreover, higher negative rake angle of the grains leads to higher grinding forces and friction coefficient values over 1.0 for angles larger than −40°. At the same time, chip formation is suppressed and plastic deformation increases with larger negative rake angles, due to higher compressive action of the abrasive grains. read less M. Barberio et al., “Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser-Accelerated Protons,” Scientific Reports. 2020. link Times cited: 8 M. Farzinpour, D. Toghraie, B. Mehmandoust, F. Aghadavoudi, and A. Karimipour, “Molecular dynamics simulation of ferronanofluid behavior in a nanochannel in the presence of constant and time-dependent magnetic fields,” Journal of Thermal Analysis and Calorimetry. 2020. link Times cited: 22 S. Yin, G. Cheng, Y. Zhu, and H. Gao, “Competition between shear localization and tensile detwinning in twinned nanowires,” Physical Review Materials. 2020. link Times cited: 8 Abstract: Recently, a transition of deformation mechanism from localiz… read more Abstract: Recently, a transition of deformation mechanism from localized dislocation slip to delocalized plasticity via an anomalous tensile detwinning mechanism has been discovered in bitwinned metallic nanowires (NWs) with a single twin boundary (TB) running parallel to the NW length. However, experiments showed that the anomalous tensile detwinning in most of bitwinned NWs does not propagate through the whole NW, which limits the NWs failure strain when compared to the twinning-induced superplasticity in single-crystalline NWs. An elusive but fundamentally important question is that what factors might affect the propagation of tensile detwinning in such bitwinned NWs. In addition, can this tensile detwinning mechanism be applied to other types of twinned NWs? Here, based on in situ transmission electron microscopy testing and molecular dynamics simulations, a competition between shear localization and tensile detwinning is identified. By dividing the tensile detwinning mechanism into two steps and investigating each step separately, it is found that the quality of a single-crystalline embryo formed during step one determines the succeeding detwinning propagation (step two) and the final plastic strain. Furthermore, this anomalous tensile detwinning mechanism is extended to other metallic NWs with multiple TBs running parallel to the length direction, such as asymmetric pentatwinned NWs and NWs with multiple parallel TBs. This work highlights the important role of detwinning in large plasticity in metallic NWs with different twin structures. read less G. Weck et al., “Determination of the melting curve of gold up to 110 GPa,” Physical Review B. 2020. link Times cited: 17 Abstract: The melting curve of gold has been measured up to 110 GPa us… read more Abstract: The melting curve of gold has been measured up to 110 GPa using laser-heated diamond anvil cells and synchrotron x-ray diffraction techniques. Accurate pyrometry temperature measurements and a homogeneous heating of the gold sample were achieved by implementing a sample assembly consisting of two boron-doped diamond cupped disks sandwiching the gold sample. In the investigated pressure range, the fcc solid gold remains stable up to melting. A clear structural signature of bulk melting is observed. Ab initio molecular dynamics simulations within the two-phase approach give a melting curve in good agreement with the experimental one. We discuss the validity of calculations based on the Lindemann criteria of melting which have been up to now used to obtain the melting line of Au in the 100 GPa range. read less V. Samsonov, I. Talyzin, S. Vasilyev, and M. Alymov, “Mechanisms of Coalescence of Metallic Nanodroplets and Sintering of Metallic Nanoparticles,” Doklady Physics. 2019. link Times cited: 1 S. Han, W. Liu, C. Cai, P. Cao, and M. Gu, “Dumbbell to Core–Shell Structure Transformation of Ni–Au Nanoparticle Driven by External Stimuli,” Particle & Particle Systems Characterization. 2018. link Times cited: 3 Abstract: Conversion of CO2 gas to CO fuels is one of the most promisi… read more Abstract: Conversion of CO2 gas to CO fuels is one of the most promising solutions for the increasing threat of global warming and energy crisis. The efficient catalyst Ni–Au dumbbell converting CO2 into CO at elevated temperatures has high CO product selectivity; however, the accompanied atomic diffusion and subsequent surface reconstruction affect the catalytic efficiency of chemical reaction. Atomic scale characterization of structural evolution of the catalyst, which is essential to correlate the functional mechanism to active catalyst surfaces, is yet to be studied. Here, in situ transmission electron microscopy experiments and atomistic simulations are performed to characterize the structural evolution of Ni–Au dumbbell nanoparticles under two different external stimuli. In the condition of high temperature and vacuum, the Ni–Au nanostructure reveals a clear shape reconstruction from the initial dumbbell to core–shell‐like, which is induced by capillary force to minimize free surface energy of the system. The shape transformation involves two stages of processes, initial fast Au diffusion followed by slow source‐controlled diffusion. At ambient temperature, the combination of CO2 and electron flux surprisingly induces analogous structural transformation of Ni–Au nanostructure, where the associated chemical reaction and CO absorption stimulate the Au migration on Ni surface. Such surface reconstruction can be widely present in catalytic reactions in different environmental conditions, and the results herein demonstrate the detailed processes of Ni–Au structure evolution, which provide important insights for understanding the catalyst performance. read less G. Arora, K. Rawat, and D. Aidhy, “Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys,” Journal of Applied Physics. 2018. link Times cited: 4 Abstract: Recent irradiation experiments on concentrated random solid … read more Abstract: Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studied in this work.Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studi... read less G. Bonny et al., “Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 9 Abstract: In this paper, we present a new quaternary interatomic poten… read more Abstract: In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes. We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs. read less S. Mohan, R. Li, and H. Chew, “Local stress analysis of partial dislocation interactions with symmetrical-tilt grain boundaries containing E-structural units,” Philosophical Magazine. 2018. link Times cited: 6 Abstract: ABSTRACT Grain boundaries containing porous E-structural uni… read more Abstract: ABSTRACT Grain boundaries containing porous E-structural units (SUs) are known to readily emit dislocations under tension. Using molecular dynamics simulations, we study the interactions between <112>{111} Shockley partial dislocations and <110> symmetrical-tilt Ni grain boundaries containing E-SUs. We show that the incoming Shockley partials can be accommodated by porous E-SUs along the grain boundary. However, the partial-absorption process disrupts the short-range interactions of incipient dislocations along the boundary, which generates high local tensile and compressive stress regimes emanating from the impingement sites. For the favoured grain boundary comprising only of E-SUs, incipient Shockley partials originating from E-SUs located within the tensile stress regime are subsequently re-emitted into the neighbouring grain. We demonstrate that the critical strength for re-emission of Shockley partials can be delineated into contributions from tensile stress generated by partial-absorption, intrinsic grain boundary tractions, as well as external loading. In the presence of other types of SUs, the incoming Shockley partials can also be transmitted through the boundary, or be stably absorbed by the boundary with no subsequent re-emission, depending on the impingement site. read less H. Cai, Y. Guo, and W. Guo, “Friction induced structural transformations of water monolayers at graphene/Cu interfaces.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 6 Abstract: Tribological and structural properties of water monolayers c… read more Abstract: Tribological and structural properties of water monolayers confined at interfaces between graphene and Cu substrates at cryogenic and room temperatures are extensively studied using molecular dynamics simulations and first-principles calculations. The frictions caused by the sliding of graphene sheets and increasing temperature will reduce the interfacial density of water molecules and lead to structural transformations of water monolayers and direct contacts of graphene with the underlying Cu substrates. Such changes in water structures give rise to higher friction forces and shear strengths at the graphene/Cu interfaces. Depending on the water coverage density and temperature, the motions of graphene on monolayer water covered Cu exhibit stick-slip and continuous slipping behaviors. The strong association of friction characteristics with structural transformations of water molecules could be used to unveil interfacial information of graphene on water adsorbed metal surfaces. read less Z. Zhao, J. Liu, and A. Soh, “On the Da Vinci size effect in tensile strengths of nanowires: A molecular dynamics study,” AIP Advances. 2018. link Times cited: 7 Abstract: In recent decades, size effects caused by grain size, strain… read more Abstract: In recent decades, size effects caused by grain size, strain gradient, typical defects etc., have been widely investigated. Nevertheless, the dependence of tensile strength on the specimen length, addressed by Da Vinci around 500 hundred years ago, has received rather limited attention, even though it is one unavoidable question to answer if people attempt to bring materials’ amazing nano-scale strengths up to macro-level. Therefore, we make efforts to study tensile behaviors of copper nanowires with a common cross-section and various lengths by employing the molecular dynamics simulations. Surprisingly, a strong size effect of Da Vinci type indeed arises. We have shown the influences of lattice orientation, temperature and prescribed notch on such a Da Vinci size effect. Two different theoretical explanations are briefly proposed for a qualitative understanding. Finally, a simple scaling rule is summarized to cover the tendencies observed. read less L. Wang et al., “New twinning route in face-centered cubic nanocrystalline metals,” Nature Communications. 2017. link Times cited: 98 P. Andric and W. Curtin, “New Theory for Mode I Crack-tip Dislocation Emission,” Journal of The Mechanics and Physics of Solids. 2017. link Times cited: 58 R. Li and H. Chew, “Grain boundary traction signatures: Quantifying the asymmetrical dislocation emission processes under tension and compression,” Journal of The Mechanics and Physics of Solids. 2017. link Times cited: 24 J. Wang, J. Bian, X. Niu, and G. Wang, “A universal method to calculate the surface energy density of spherical surfaces in crystals,” Acta Mechanica Sinica. 2017. link Times cited: 6 Y. Shim and J. Amar, “Improved scaling of temperature-accelerated dynamics using localization.,” The Journal of chemical physics. 2016. link Times cited: 3 Abstract: While temperature-accelerated dynamics (TAD) is a powerful m… read more Abstract: While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N(3) where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scaling of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary "bottlenecks" to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N(1/2). Some additional possible methods to improve the scaling of TAD are also discussed. read less X. Liu, 刘小明, Z. Liu, and 魏悦广, “Ploughing friction and nanohardness dependent on the tip tilt in nano-scratch test for single crystal gold,” Computational Materials Science. 2015. link Times cited: 12 I. L. Lomaev, D. Novikov, S. Okatov, Y. Gornostyrev, and S. Burlatsky, “First-principles study of 4d solute diffusion in nickel,” Journal of Materials Science. 2014. link Times cited: 17 B. Kang, S. D. Nath, H. Kim, and S.-G. Kim, “Parallel laser fabrication of film-embedded microstructures using reusable functionalized template,” Journal of Applied Physics. 2014. link Times cited: 2 Abstract: This study proposes a new parallel mass-production method fo… read more Abstract: This study proposes a new parallel mass-production method for obtaining microstructures embedded in flexible films, utilizing a laser-processed reusable functionalized template and a laser-induced adhesive transfer. This physical shape-free template can be cost-effectively fabricated by means of the laser-induced plasmonic defunctionalization of a self-assembled monolayer. The resulting metal nanoparticle microstructure, deposited self-selectively on the template, is transferred to a flexible film by a photo-induced instantaneous interfacial adhesion film in parallel; this process being optimized using molecular dynamics simulations. This method is demonstrated to be capable of the high-efficiency and eco-friendly production of high resolution and durable microstructures in flexible films, using a reusable template to eliminate material waste. Moreover, key design parameters such as the resolution, thickness, type, and shape of microstructures can be actively changed. read less Z. Wang and J. Perepezko, “Deformation-induced nanoscale mixing reactions in Cu/Ni and Ag/Pd multilayers,” Applied Physics Letters. 2013. link Times cited: 4 Abstract: During the repeated cold rolling of Cu/Ni and Ag/Pd multilay… read more Abstract: During the repeated cold rolling of Cu/Ni and Ag/Pd multilayers, a solid solution forms at the interfaces as nanoscale layer structure with a composition that replicates the overall multilayer composition. The interfacial mixing behavior was investigated by means of X-ray diffraction and scanning transmission electron microscopy. During deformation induced reaction, the intermixing behavior of the Cu/Ni and Ag/Pd multilayers is in contrast to thermally activated diffusion behavior. This distinct behavior can provide new kinetic pathways and offer opportunities for microstructure control that cannot be achieved by thermal processing. read less M. Chen, J. Dyer, K. Li, and D. Dixon, “Prediction of structures and atomization energies of small silver clusters, (Ag)n, n < 100.,” The journal of physical chemistry. A. 2013. link Times cited: 107 Abstract: Neutral silver clusters, Ag(n), were studied using density f… read more Abstract: Neutral silver clusters, Ag(n), were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters. The normalized atomization energy, heats of formation, and average bond lengths were calculated for each of the different isomeric forms of the silver clusters. For n = 2-6, the preferred geometry is planar, and the larger n = 7-8 clusters prefer higher symmetry, three-dimensional geometries. The low spin state is predicted to be the ground state for every cluster size. A number of new low energy isomers for the heptamer and octamer were found. Additional larger Ag(n) structures, n < 100, were initially optimized using a tree growth-hybrid genetic algorithm with an embedded atom method (EAM) potential. For n ≤ 20, DFT was used to optimize the geometries. DFT with benchmarked functionals were used to predict that the normalized atomization energies ((AE)s) for Ag(n) start to converge slowly to the bulk at n = 55. The (AE) for Ag99 is predicted to be ~50 kcal/mol. read less Y. Shim and J. Amar, “Shape transitions in strained Cu islands on Ni(100): kinetics versus energetics.,” Physical review letters. 2012. link Times cited: 7 Abstract: We examine the ramified islands observed in submonolayer Cu/… read more Abstract: We examine the ramified islands observed in submonolayer Cu/Ni(100) growth. Our results indicate that the strain-energy contribution to the dependence of island energy on shape is surprisingly weak. In contrast, our accelerated dynamics simulations indicate that unexpected concerted popout processes occurring at step edges may be responsible. Kinetic Monte Carlo (KMC) simulations which include these processes produce island shapes which are very similar to those observed in experiment. These results suggest that the shape transition is of kinetic origin but is strongly mediated by strain. read less W. Zhu and W. Yang, “Molecular dynamics study of configuration and stability of vacancy clusters in fcc Ag,” Philosophical Magazine. 2011. link Times cited: 2 Abstract: Vacancies may agglomerate to form vacancy Frank loops of dif… read more Abstract: Vacancies may agglomerate to form vacancy Frank loops of different shapes, as observed by transmission electron microscopy in quenched and irradiated fcc metals. The dynamics for the dissociation of vacancy Frank loops and the subsequent evolution of defect nanostructures were explored by means of the molecular dynamics method and displayed by the local crystalline order method. Frank loops of different initial shapes were found to transform to a variety of defect nanostructures: triangle to stacking fault tetrahedra, equilateral hexagon to quasi-heptahedron, and scalene hexagon to various intermediate structures depending on the length of the short side. The formation energies for vacancy Frank loops of different geometries are introduced to categorize various final configurations. Crystallographic analysis and elasticity calculations were performed to elucidate the transform mechanisms in fcc Ag. read less J. Lin, H. W. Zhang, Z. Chen, Y. Zheng, Z. Zhang, and H. Ye, “Simulation Study of Aggregations of Monolayer-Protected Gold Nanoparticles in Solvents,” Journal of Physical Chemistry C. 2011. link Times cited: 60 Abstract: Coarse-grained (CG) molecular dynamics (MD) simulations were… read more Abstract: Coarse-grained (CG) molecular dynamics (MD) simulations were carried out to investigate the dynamics of 2.2 nm monolayer-protected gold nanoparticles (AuNPs) in solvents. The effects of ligand length, ligand terminal chemistry, solvents, and temperature were examined. It was found that AuNPs with unmodified alkanethiol ligands formed stable aggregates in water in the time scale of hundreds of nanoseconds (eight nanoparticles). In a particular case, the AuNPs aggregated into an infinite, one-dimensional chainlike assembly instead of clusters of aggregates. The aggregates of AuNPs with short ligand tails seemed to have an amorphous shape, whereas long-tailed AuNPs aggregated into a spherical cluster. The properties of ligand terminals had a dominant influence on the aggregation behavior of AuNPs. Increasing the polarity of the ligand terminals weakened the tendency of aggregation of AuNPs in water. For AuNPs imposed with charged terminals, they did not aggregate even with a high concentration of salt. Howev... read less C. Becker, F. Tavazza, and L. Levine, “Implications of the choice of interatomic potential on calculated planar faults and surface properties in nickel,” Philosophical Magazine. 2011. link Times cited: 15 Abstract: With the increasing use of molecular simulation to understan… read more Abstract: With the increasing use of molecular simulation to understand deformation mechanisms in transition metals, it is important to assess how well the simulations reproduce physical behavior both near equilibrium and under more extreme conditions. In particular, it is important to examine whether simulations predict unusual deformation paths that are competitive with those experimentally observed. In this work we compare generalized planar fault energy landscapes and surface energies for various interatomic potentials with those from density functional theory calculations to examine how well these more complicated planar faults and surface energies are captured and whether any deformations are energetically competitive with the {111}⟨112⟩ slip observed in FCC crystals. To do this we examine not just the (111) fault orientation, but also the (100), (110), (210), (211), (311), and (331) orientations to test behavior outside of the fitting range of the interatomic potentials. We find that the shape of the (111)[11 ] stacking fault energy curve varies significantly with potential, with the ratio of unstable to stable stacking fault energies ranging from 1.22 to 14.07, and some deformation paths for non-(111) orientations give activation barriers less than 50% higher than the unstable stacking fault energies. These are important considerations when choosing an interatomic potential for deformation simulations. read less J. Lin, Y.-G. Zheng, H. W. Zhang, and Z. Chen, “A simulation study on nanoscale holes generated by gold nanoparticles on negative lipid bilayers.,” Langmuir : the ACS journal of surfaces and colloids. 2011. link Times cited: 79 Abstract: Understanding the interactions of gold nanoparticles (AuNPs)… read more Abstract: Understanding the interactions of gold nanoparticles (AuNPs) with cellular compartments, especially cell membranes, is of fundamental importance in obtaining their control in biomedical applications. An effort is made in this paper to investigate the interactions of 2.2 nm core AuNPs with negative model bilayer membranes by coarse-grained (CG) molecular dynamics (MD) simulation. The CG model of lipid bilayer was taken from Marrink et al. ( J. Phys. Chem. B 2004, 108, 750-760 ), whereas the CG AuNPs model was developed on the basis of both atomistic MD simulations and experimental data. It was found that AuNPs functionalized with cationic ligands penetrated into the negative bilayer membranes and generated significant disruptions on bilayers. The lipids surrounding the nanoparticle were highly disordered and the bulk surface of the bilayer exhibits some defective areas. Most importantly, it is observed that a nanoscale hole can be formed and expanded spontaneously on the peripheral regions of the 20 × 20 nm bilayer. The expansion of the hole is on the time scale of hundreds of nanosceonds. The fully expanded hole had a radius of ∼5.5 nm and could transport water molecules at a rate of up to ∼1100 molecule/ns. However holes could not be formed on a larger bilayer (28 × 28 nm). The factors that can eliminate hole formation on the bilayer also include the decrease of cationic lignads on the AuNP, the reduction of negative lipids in the bilayer, the release of bilayer surface tension, the lowering of temperature, and the addition of a high concentration of salt. The results suggest that a hole can only be formed on living cell membranes under extreme conditions. read less J. Wang, H.-C. Huang, and T. Cale, “Diffusion barriers on Cu surfaces and near steps,” Modelling and Simulation in Materials Science and Engineering. 2004. link Times cited: 60 Abstract: This paper reports a molecular statics study of Cu surface d… read more Abstract: This paper reports a molecular statics study of Cu surface diffusion barriers, particularly the facet–facet and step–facet barriers. The study focuses on two high-symmetry surfaces or facets, Cu{111} and Cu{100}. Our results show that these two barriers are distinct from conventional step barriers and are independent of facet size once it is beyond three atomic layers. Usually, the facet–facet barrier is substantially larger than diffusion barriers on flat surfaces or down monolayer steps, and the step–facet barrier is substantially larger than diffusion barriers along or across monolayer steps. Exceptions do exist. When two Cu{100} facets are involved, the two barriers decrease as the size of the ending facet increases from one layer to two layers, and then increase from two to three (or more) layers. As a result of the large facet–facet and step–facet barriers, surfaces of Cu thin films are of the order of 100 nm. The small facet–facet and step–facet barriers between two Cu{100} facets, when the ending facet is two to three layers, make it difficult to form another Cu{100} facet near one Cu{100} facet. For the same reason, nanowires along 100/{100} on the Cu{100} are unlikely, while nanowires along 110/{111} are feasible. read less C.-L. Liu, “Diffusion mechanisms at metallic grain boundaries,” Journal of Computer-Aided Materials Design. 1996. link Times cited: 0 P. Andric, “The mechanics of crack-tip dislocation emission and twinning.” 2019. link Times cited: 1 Abstract: Dislocation emission from a crack tip is a necessary mechani… read more Abstract: Dislocation emission from a crack tip is a necessary mechanism for crack tip blunting and toughening. A material is intrinsically ductile under Mode I loading when the critical stress intensity KIe for dislocation emission is lower than the critical stress intensity KIc for cleavage. In intrinsically ductile fcc metals, a first partial dislocation is emitted, followed either by a trailing partial dislocation (“ductile” behavior) or a twinning partial dislocation (“quasi-brittle”). K Ie for the first partial dislocation emission is usually evaluated using the approximate Rice theory, which predicts a dependence on the elastic constants and the unstable stacking fault energy γusf . Here, atomistic simulations across a wide range of fcc metals show that K Ie is systematically larger (10–30%) than predicted. However, the critical crack-tip shear displacement is up to 40% smaller than predicted. The discrepancy arises because Mode I emission is accompanied by the formation of a surface step that is not considered in the Rice theory. A new theory for Mode I emission is presented based on the ideas that (i) the stress resisting step formation at the crack tip creates “lattice trapping” against dislocation emission such that (ii) emission is due to a mechanical instability at the crack tip. The new theory naturally includes the energy to form the step, and reduces to the Rice theory (no trapping) when the step energy is small. The new theory predicts a higher K Ie at a smaller critical shear displacement, rationalizing deviations of simulations from the Rice theory. The twinning tendency is estimated using the Tadmor and Hai extension of the Rice theory. Atomistic simulations reveal that the predictions of the critical stress intensity factor K Ie for crack tip twinning are also systematically lower (20–35%) than observed. Energy change during nucleation reveal that twining partial emission is not accompanied by creation of a surface step while emission of the trailing partial creates a step. The absence of the step during twinning motivates a model for twinning nucleation that accounts for the fact that nucleation does not occur directly at the crack tip. New predictions are in excellent agreement with all simulations that show twinning. A second mode of twinning is found wherein the crack first advances by cleavage and then emits the twinning partial at the new crack tip. The stacking fault stress dependence is analyzed through (i) the generalized stacking fault potential energy (GSFE) and (ii) the generalized stacking fault enthalpy (GSFH). At an imposed shear displacement, there is also an associated inelastic normal displacement ∆n around the fault. Atomistic simulations with interatomic potentials and/or first principle calculations reveal that read less X. Hu, C. Tourek, Z. Ye, S. Sundararajan, and A. Martini, “Structural and Chemical Evolution of the Near-Apex Region of an Atomic Force Microscope Tip Subject to Sliding,” Tribology Letters. 2013. link Times cited: 12 E. Bitzek, “Atomistic Study of Twinning in Gold Nanowhiskers,” Journal of Solid Mechanics and Materials Engineering. 2012. link Times cited: 14 Abstract: Twinning can become an important deformation mechanism in fc… read more Abstract: Twinning can become an important deformation mechanism in fcc metals once the crystal size is reduced to the sub-micron scale, e.g., in nanocrystals or nanowhiskers. The study of the twinning process, the interactions between propagating twins and between dislocations and twins is therefore important for a better understanding of the mechanical properties of metallic nanostructures. Here we show the results of atomistic simulations of defect-free nanowhiskers under tensile load using different EAM potentials for Au. The mechanisms of twin propagation and twin-stacking fault interaction are described and a modification to the criterion by Chen et al. [M. Chen et al., Science 300, 1275, 2003] for predicting twinning and its size dependence is presented. read less Y. Mahmood, M. S. Daw, M. Chandross, and F. Abdeljawad, “Universal trends in computed grain boundary energies of FCC metals,” Scripta Materialia. 2024. link Times cited: 0 R. Luo et al., “Molecular dynamics simulations on mechanical behaviors of sintered nanocopper in power electronics packaging,” Microelectronics Reliability. 2024. link Times cited: 0 H. Kristoffersen, J. K. Pedersen, and J. Rossmeisl, “Role of vacancies in structural thermalization of binary and high-entropy alloys,” Acta Materialia. 2023. link Times cited: 0 M. Tognia et al., “Prospects of modeling and simulations in membrane-electrodes coupled with electrochemical advanced oxidation processes for organic wastewater treatment,” Separation and Purification Technology. 2023. link Times cited: 0 S. Shiomi, “Impurity-driven simultaneous size and crystallinity control of metal nanoparticles,” Nanotechnology. 2023. link Times cited: 0 Abstract: Both the size and crystallinity should be optimized for prac… read more Abstract: Both the size and crystallinity should be optimized for practical applications utilizing metallic nanoparticles because they strongly influence the nanoparticles property. Herein a liquid phase chemical reduction method controls the defects (crystallinity) in metallic Cu nanoparticles simply and easily. Although the addition of an impurity substance, which cannot be thermodynamically alloyed with Cu, reduces the crystallinity of synthesized Cu nanoparticles, it also affects the deposition behavior, and consequently, the nanoparticle size changes unexpectedly. Therefore, a precise control of the synthesis condition is required to synthesize the nanoparticles having optimal size and crystallinity. To clarify the nanoparticle formation mechanism in an impurity-containing solution, the catalytic activity of the reductant and the redox potential change due to the metastable product are electrochemically evaluated to reveal the correlation between nanoparticle formation behavior and synthesis condition. Finally, the synthesis of two types of Cu nanoparticles, which have similar sizes but different crystallinities is demonstrated. This simple nanomaterial design approach to control the crystallinity and the interpretation of the deposition process in an impurity-containing condition should be widely applicable to metallic nanoparticle syntheses. read less D. Hu et al., “High temperature viscoplastic deformation behavior of sintered nanocopper paste used in power electronics packaging: insights from constitutive and multi-scale modelling,” Journal of Materials Research and Technology. 2023. link Times cited: 0 M. Wagih and C. Schuh, “Can Symmetric Tilt Grain Boundaries Represent Polycrystals?” 2023. link Times cited: 4 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 M. Islam, M. D. Rony, and M. Hasan, “Thin film liquid-vapor phase change phenomena over nano-porous substrates: A molecular dynamics perspective,” Heliyon. 2023. link Times cited: 2 A. Barbot and R. Gatti, “Unsupervised learning for structure detection in plastically deformed crystals,” ArXiv. 2022. link Times cited: 0 Abstract: Detecting structures at the particle scale within plasticall… read more Abstract: Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different local parameters, these approaches could only detect already known structures.We introduce an unsupervised learning algorithm to automatically detect structures within a crystal under plastic deformation. This approach is based on a study developed for structural detection on colloidal materials. This algorithm has the advantage of being computationally fast and easy to implement. We show that by using local parameters based on bond-angle distributions, we are able to detect more structures and with a higher degree of precision than traditional hand-made criteria. read less H. Deng, J. Comer, and B. Liu, “A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions,” Molecular Simulation. 2022. link Times cited: 0 Abstract: ABSTRACT A high-dimensional neural network interatomic poten… read more Abstract: ABSTRACT A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centred cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. The general methodology could be applied to describe crystals with much more complex phase behaviours. read less C. Ma, Y. Liu, Z. Pan, and K. Li, “A Molecular dynamics study: Sintering behaviors of nanoparticles of size differentiation under varied pressure-assisted conditions,” 2022 23rd International Conference on Electronic Packaging Technology (ICEPT). 2022. link Times cited: 0 Abstract: In recent years, the power device industry has developed at … read more Abstract: In recent years, the power device industry has developed at a high speed. The development trend of high power and high density of power chips has put forward higher requirements on the service temperature and connection strength of power chips.1-2 Nanoscale metal particles, as a material bonded at low temperature and served at high temperature, had high electrical conductivity, good fatigue resistance, and excellent corrosion resistance.3-4 Therefore, the sintering performance of NPs has received extensive attention in the field of microelectronic packaging. Previous experimental and theoretical studies have focused on thermal sintering, 5-8 but most flexible substrates could not serve at high temperature, and for this reason, pressure-assisted sintering technology has been proposed. The study of atomic motion and sintering mechanism of NPs at the microscopic scale could improve the performance of NPs and optimize their applications. In this paper, a molecular dynamics (MD) approach was used to simulate the process of pressure-assisted sintering of two Ag NPs of different sizes at 450K. Tensile simulations were conducted with the sintered structure to evaluate the necking strength. The sintering mechanism and strength of NPs of different sizes sintered under different pressures were analyzed. It concluded that, for the pressureless sintering or low-pressure sintering, size differentiation design for the particles pair improved the sintering performance and interconnection strength. While the improvement was found to be greatly reduced when the sintering pressure was increased. Further research reveals a transformation of material transport mechanism dependent upon the combining of pressures and sizes of the sintering process. Increasing the sintering pressure to a certain threshold will induce the transport mechanism of material to transform from surface diffusion to plastic deformation. read less V. Samsonov, I. Talyzin, V. Puytov, S. Vasilyev, A. A. Romanov, and M. Alymov, “When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study.,” The Journal of chemical physics. 2022. link Times cited: 8 Abstract: Employing classical isothermal molecular dynamics, we simula… read more Abstract: Employing classical isothermal molecular dynamics, we simulated coalescence of mesoscopic Au nanodroplets, containing from several thousands to several hundred thousands of atoms, and sintering of mesoscopic solid Au nanoparticles. For our atomistic simulations, we used the embedded atom method. The employed open access program large-scale atomic/molecular massively parallel simulator makes it possible to realize parallel graphical processing unit calculations. We have made a conclusion that the regularities and mechanisms of the nanodroplet coalescence (temperature is higher than the nanoparticle melting temperature) and of the solid nanoparticle sintering differ from each other. We have also concluded that the nanodroplet coalescence may be interpreted as a hydrodynamic phenomenon at the nanoscale whereas sintering of solid nanoparticles is a much more complex phenomenon related to different mechanisms, including collective rearrangements of atoms, the surface diffusion, and other types of diffusion. At the same time, collective rearrangements of atoms relate not only to the solid nanoparticle sintering but also to the nanodroplet coalescence. In general, our molecular dynamics results on sintering of Au nanoparticles consisting of 10 000-30 000 atoms agree with the Ferrando-Minnai kinetic trapping concept that was earlier confirmed in molecular dynamics experiments on Au nanoclusters consisting of about 100 atoms. read less M. T. Curnan, D. Shin, W. Saidi, J. C. Yang, and J. Han, “Universally characterizing atomistic strain via simulation, statistics, and machine learning: low-angle grain boundaries,” Acta Materialia. 2022. link Times cited: 3 S. Ekeroth et al., “Magnetically Collected Platinum/Nickel Alloy Nanoparticles as Catalysts for Hydrogen Evolution,” ACS Applied Nano Materials. 2021. link Times cited: 7 Y. Sun, X. Huang, F. Liu, and H. Chu, “Equivalent surface energy of nanovoids in metallic crystals,” Computational Materials Science. 2021. link Times cited: 3 G.-M. Lin, J. Guo, and P. Ji, “Molecular dynamics study on the diffusion process of AuAgCuNiPd high-entropy alloy metallurgy induced by pulsed laser heating.,” Physical chemistry chemical physics : PCCP. 2021. link Times cited: 3 Abstract: As novel alloy materials with outstanding mechanical propert… read more Abstract: As novel alloy materials with outstanding mechanical properties, high-entropy alloys have a wide range of promising applications. By establishing individual Au, Ag, Cu, Ni, and Pd nanolaminates with face-centered-cubic lattice structure arrangements, molecular dynamics simulation is carried out to track the diffusion process of AuAgCuNiPd high-entropy alloy metallurgy, which is induced by pulsed laser heating. The temperature, potential energy, and kinetic energy are analyzed to evaluate the metallurgy. The snapshots and atomic fractions are presented to show the mass transfer between metallic nanolaminates. The diffusion process is firstly observed 0.3 ns after the central point for pulsed laser heating (absorbed laser energy density at 7 kJ cm-3 and pulse duration of 0.5 ns). Meanwhile, the degrees of atomic activity for Au, Ag, Cu, Ni, and Pd are assessed by calculating the mean square displacement and diffusion coefficient. Ni has a slightly larger diffusion coefficient than the other four metallic elements. Moreover, after the central point of laser irradiation, the kinetic energy of the system reduces, while the potential energy increases, which relates to the transition from nanolaminates to high-entropy alloys. A critical absorbed laser energy density of 6 kJ cm-3 with a relative error of 8.3% for the generation of AuAgCuNiPd high-entropy alloys is found. The order of constituent nanolaminates configured with the earlier initiation of diffusion between atoms in the neighboring nanolaminates speeds up the metallurgy. read less M. Wagih and C. Schuh, “Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra,” Acta Materialia. 2021. link Times cited: 20 S.-H. Lv, Z. Yang, and Y. Duan, “Retraction kinetics of impacting nanodroplets on hydrophobic surfaces: A molecular dynamics simulation study,” Journal of Molecular Liquids. 2021. link Times cited: 6 K. N. Mackowski and C. Hargather, “A first-principles study of self-diffusion and dilute solute diffusion of Au in FCC Ag,” Computational Materials Science. 2021. link Times cited: 2 Z. Cui, X. Fan, and G. Zhang, “Molecular dynamic study for concentration-dependent volume relaxation of vacancy,” Microelectronics Reliability. 2021. link Times cited: 10 M. T. Curnan, W. Saidi, J. C. Yang, and J. Han, “Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Σ grain boundaries,” Acta Materialia. 2021. link Times cited: 4 H.-S. Jin, P. Song, C.-G. Jon, and J.-C. Kim, “Thermodynamic properties of fcc metals using reparameterized MEAM potentials,” Indian Journal of Physics. 2021. link Times cited: 4 P. Simonnin, D. Schreiber, and K. Rosso, “Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics,” Materials today communications. 2021. link Times cited: 6 D. Hu, Z. Cui, J. Fan, X. Fan, and G. Zhang, “Thermal kinetic and mechanical behaviors of pressure-assisted Cu nanoparticles sintering: A molecular dynamics study,” Results in Physics. 2020. link Times cited: 15 Y. Ru, H. Zhang, Y. Pei, S. Li, and S. Gong, “Substituting Mo for Re in equal weight for Ni based single crystal superalloy,” Materialia. 2019. link Times cited: 11 B. Ivanova and M. Spiteller, “Stochastic dynamic electrospray ionization mass spectrometric diffusion parameters and 3D structural analysis of coordination species of copper(II) ion with glycylhomopentapeptide and its dimeric associates,” Journal of Molecular Liquids. 2019. link Times cited: 8 Q. Xiong, T. Kitamura, and Z. Li, “Nanocrystallization in single-crystal copper under laser shock compression: A molecular dynamics study,” Materials Science and Engineering: A. 2019. link Times cited: 26 P. Grammatikopoulos, “Atomistic modeling of the nucleation and growth of pure and hybrid nanoparticles by cluster beam deposition,” Current Opinion in Chemical Engineering. 2019. link Times cited: 15 D. Fleita, G. Norman, and V. Pisarev, “Collective effects and liquid–glass transition in supercooled melts of binary alloys,” Journal of Physics: Conference Series. 2019. link Times cited: 3 Abstract: A possibility of a transition into a glassy state of binary … read more Abstract: A possibility of a transition into a glassy state of binary alloys based on aluminum, nickel, and copper after ultrafast cooling has been investigated using the method of molecular dynamics. It was demonstrated that some 4-point correlators changed their behavior and depended on the parameters of the metastable alloy state. By analyzing the complex dynamics of particle motion in overcooled liquids some certain conditions for the formation of the glass for aluminum–nickel melt was founded. read less 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 more Abstract: 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 Z. Pan, V. Borovikov, M. Mendelev, and F. Sansoz, “Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 19 Abstract: An Ag–Ni semi-empirical potential was developed to simulate … read more Abstract: An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag80Ni20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). The developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity. read less T. Sipkens and K. Daun, “Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics,” The Journal of Physical Chemistry C. 2018. link Times cited: 14 Abstract: This work investigates how the interatomic surface potential… read more Abstract: This work investigates how the interatomic surface potential influences molecular dynamics (MD)-derived thermal accommodation coefficients (TACs). Iron, copper, and silicon surfaces are considered over a range of temperatures that include their melting points. Several classes of potentials are reviewed, including two-body, three-body, and bond-order force fields. MD-derived densities and visualization of the surfaces are used to explain the differences in the parameterizations of these potentials within the context of gas–surface scattering. Finally, TACs are predicted for a range of gas–surface combinations, and recommended values of the TAC are selected that take into account the robustness and uncertainties of each of the considered parameterizations. Further, it is observed that there is a significant change in the TAC about phase changes that must be taken into account for applications with a large range of surface temperatures. read less L.-kai Guo, L. Wang, and D. Yang, “Scaling laws and mechanical properties of nanoporous copper,” Journal of Iron and Steel Research International. 2017. link Times cited: 0 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 more Abstract: 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 Q. Bai, X. He, K. Zhang, W. Yang, F.-hu Zhang, and X. Yuan, “The adsorption behavior between particle contamination and fused silica in high-energy laser system.” 2017. link Times cited: 2 Abstract: In high-energy laser facility, the residual nano-particles t… read more Abstract: In high-energy laser facility, the residual nano-particles that are remained in mechanical system or produced by the interaction of kinetic-pairs are inevitable. The generation and the propagation of particulate pollutants will seriously reduce the performance of the laser systems. Therefore, the research about the adsorption behavior of particle contaminants on fused silica is very important to maintain the optical components’ surface clean, reduce induced damage, and finally prolong the life of the optical components. In this paper, the adsorption behavior between aluminum nano-particles and fused silica was simulated by molecular dynamics method. The effect of the surface roughness of fused silica on the state of adsorption and the state before adsorption has been studied. Then an experiment system based on an atomic force microscope was established to measure the adsorption force and further to verify the simulated results. Finally, the adsorption mechanism between metallic nano-particles and fused silica was revealed. The results show that surface roughness and the size of the particles are two of the main factors to influence the adsorption force. The rough fused silica surface can be “particle-phobic” due to the decreased contact area, which is beneficial to keep the fused silica surface clean. read less A. Ahadi, P. Hansson, and S. Melin, “Tensile behavior of single-crystal nano-sized Cu beams – Geometric scaling effects,” Computational Materials Science. 2017. link Times cited: 12 S. Naghavi, V. Hegde, and C. Wolverton, “Diffusion coefficients of transition metals in fcc cobalt,” Acta Materialia. 2017. link Times cited: 60 G. Demange, L. Lunéville, V. Pontikis, and D. Simeone, “Prediction of irradiation induced microstructures using a multiscale method coupling atomistic and phase field modeling: Application to the AgCu model alloy,” Journal of Applied Physics. 2017. link Times cited: 18 Abstract: Microstructure patterning using the ion beam mixing process … read more Abstract: Microstructure patterning using the ion beam mixing process results from the competition between thermal diffusion and ballistic disordering induced by impinging ions. Although microstructure patterning under irradiation is now qualitatively understood, so far, no study could quantitatively estimate irradiation conditions leading to patterning. In this work, a new multiscale approach based on phase field was developed to simulate the microstructure evolution, and the occurrence of patterning due to ion irradiation in a silver-copper alloy, from atomic to microstructural scale. For that purpose, an efficient numerical scheme was developed to simulate the microstructure dynamics, within the framework of phase field. Equilibrium parameters of AgCu were computed using a mixed Monte Carlo-molecular dynamics approach. Ballistic effects induced by krypton ion irradiation, and point defect recreation leading to irradiation enhanced diffusion, were estimated using the binary collision approximation framework. As a... read less 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 more Abstract: 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 M. Liu and J. Banhart, “Effect of Cu and Ge on solute clustering in Al–Mg–Si alloys,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2016. link Times cited: 31 X. Gai, R. Smith, and S. Kenny, “Inert gas bubbles in bcc Fe,” Journal of Nuclear Materials. 2016. link Times cited: 9 C. Gang, W. Chuanjie, and Z. Peng, “Molecular dynamics simulation of copper nano-cluster melting on the graphite substrate,” Physics and Chemistry of Liquids. 2015. link Times cited: 3 Abstract: The melting processes of different-sized copper nano-cluster… read more Abstract: The melting processes of different-sized copper nano-clusters supported on graphite (0001) plane are investigated by the molecular dynamics method. In this work, the melting point is predicted through the caloric curve. The simulation results show that the melting point of the supported copper nano-cluster is higher than that of the isolated one with the same Cu atoms. In the heating process, the copper nano-particle will adhere to the (0001) face of graphite with its (111) face. Pair analysis results show that the copper atoms close to the graphite can keep with order arrangement even when the temperature is higher than the melt point of the isolated nano-cluster. read less X. Hu, S. Sundararajan, and A. Martini, “The effects of adhesive strength and load on material transfer in nanoscale wear,” Computational Materials Science. 2014. link Times cited: 19 M. Ganchenkova, Y. Yagodzinskyy, V. Borodin, and H. Hänninen, “Effects of hydrogen and impurities on void nucleation in copper: simulation point of view,” Philosophical Magazine. 2014. link Times cited: 31 Abstract: The mechanisms of hydrogen influence on vacancy cluster form… read more Abstract: The mechanisms of hydrogen influence on vacancy cluster formation in copper are studied using numerical simulations. Vacancy agglomeration in clusters larger than divacancies is found to be energetically favourable, but in pure copper the cluster creation is prevented by the lack of binding between single vacancies. Hydrogen dissolved in the lattice readily accumulates in vacancy-type defects, changing their properties. A single vacancy can accommodate up to six hydrogen atoms. Hydrogen stabilizes divacancies and promotes vacancy cluster nucleation. In larger vacancy clusters, accumulated hydrogen prevents cluster collapse into stacking fault tetrahedra. In small voids, hydrogen prefers to remain in atomic form at the void surface, but when voids become sufficiently large, hydrogen molecules in the void interior can also be formed. Some common impurities in copper (O, S, P and Ag) contribute to void formation by capturing vacancies in their vicinity. In contrast, substitutional Ni has little effect on vacancy clustering but tends to capture interstitial hydrogen. read less J. Xin et al., “Prediction of diffusivities in fcc phase of the Al–Cu–Mg system: First-principles calculations coupled with CALPHAD technique,” Computational Materials Science. 2014. link Times cited: 6 S. D. Nath, “Elastic, elastic–plastic properties of Ag, Cu and Ni nanowires by the bending test using molecular dynamics simulations,” Computational Materials Science. 2014. link Times cited: 33 H. Lee and V. Tomar, “Understanding the influence of grain boundary thickness variation on the mechanical strength of a nickel-doped tungsten grain boundary,” International Journal of Plasticity. 2014. link Times cited: 14 O. Løvvik, E. Sagvolden, and Y. Li, “Prediction of solute diffusivity in Al assisted by first-principles molecular dynamics,” Journal of Physics: Condensed Matter. 2014. link Times cited: 7 Abstract: Ab initio calculations of the solid-state diffusivity of sol… read more Abstract: Ab initio calculations of the solid-state diffusivity of solute atoms in bulk aluminium have previously been based on transition state theory (TST), employing transition state searches and systematic assessments of single jumps together with appropriate models of jump frequencies and correlation factors like the five-frequency model. This work compared TST benchmark predictions of diffusivities with first-principles molecular dynamics (FPMD). The TST calculations were performed at unprecedented high precision, including the temperature dependent entropy of vacancy formation which has not been included in previous studies of diffusion in Al; this led to improved agreement with experimental data. It was furthermore demonstrated that FPMD can yield sufficient statistics to predict the frequency of single jumps, and FPMD was used to successfully predict the macroscopic diffusivity of Si in Al. The latter is not possible in systems with higher activation energies, but it was demonstrated that FPMD in such cases can identify which jumps are prevalent for a given defect configuration. Thus, information from FPMD can be used to simplify the calculation of correlation terms, prefactors and effective transition barriers with TST significantly. This can be particularly important for the study of more complicated defect configurations, where the number of distinct jumps rapidly increases to be intractable by systematic methods. read less J. Lin and A. Alexander-Katz, “Cell membranes open ‘doors’ for cationic nanoparticles/biomolecules: insights into uptake kinetics.,” ACS nano. 2013. link Times cited: 219 Abstract: Cationic nanoparticles (NPs) and cell-penetrating peptides (… read more Abstract: Cationic nanoparticles (NPs) and cell-penetrating peptides (CPPs) can enter cells in an energy-independent fashion, escaping the traditional endocytosis route, which is known as direct translocation. This unconventional entry, usually complementary to endocytosis, features rapid uptake and thus makes both cationic NPs and CPPs fascinating intracellular delivery agents. However, the mechanisms of the direct translocation of both cationic NPs and CPPs across cell membranes into the cytosol are not understood. Moreover, the relationship between direct translocation and endocytosis is also unclear. Here, using coarse-grained molecular dynamics simulations we show that a model cell membrane generates a nanoscale hole to assist the spontaneous translocation of cationic gold nanoparticles (AuNPs) as well as HIV-1 Tat peptides to the cytoplasm side under a transmembrane (TM) potential. After translocation, the AuNPs/Tat peptides move freely in the "cytoplasm" region and the membrane reseals itself within a microsecond, while the TM potential is strongly diminished. Furthermore, we show that the shape of the cationic object is crucial in determining if it can translocate or not across. The results provide insights into the uptake kinetics of cationic NPs/CPPs, which features the relationship between direction translocation and endocytosis. The mechanism put forward here establishes fundamental principles of the intracellular delivery of cationic nanocarriers. read less Y. Gan, W. Qi, Y. Shen, and Z. Chen, “Electron relaxation effect on the sub-100-fs laser interaction with gold thin film.,” Optics letters. 2013. link Times cited: 3 Abstract: The heating of a gold thin film by a single 10 fs laser puls… read more Abstract: The heating of a gold thin film by a single 10 fs laser pulse is modeled by a combined continuum-atomistic method considering the electron relaxation effect. Numerical results show that the temperature evolution and stress propagation proceed in the same manners as those for the subpicosecond laser irradiation. It is also found that the electron relaxation effect is insignificant and could be considerably overestimated by neglecting the ballistic energy transfer in the film. read less Y. Shim, N. Callahan, and J. Amar, “Localized saddle-point search and application to temperature-accelerated dynamics.,” The Journal of chemical physics. 2013. link Times cited: 9 Abstract: We present a method for speeding up temperature-accelerated … read more Abstract: We present a method for speeding up temperature-accelerated dynamics (TAD) simulations by carrying out a localized saddle-point (LSAD) search. In this method, instead of using the entire system to determine the energy barriers of activated processes, the calculation is localized by only including a small chunk of atoms around the atoms directly involved in the transition. Using this method, we have obtained N-independent scaling for the computational cost of the saddle-point search as a function of system size N. The error arising from localization is analyzed using a variety of model systems, including a variety of activated processes on Ag(100) and Cu(100) surfaces, as well as multiatom moves in Cu radiation damage and metal heteroepitaxial growth. Our results show significantly improved performance of TAD with the LSAD method, for the case of Ag/Ag(100) annealing and Cu/Cu(100) growth, while maintaining a negligibly small error in energy barriers. read less É. Bévillon, R. Ducher, M. Barrachin, and R. Dubourg, “Investigation of the diffusion of atomic fission products in UC by density functional calculations,” Journal of Nuclear Materials. 2013. link Times cited: 16 Y. Guo and W. Guo, “Soliton-like thermophoresis of graphene wrinkles.,” Nanoscale. 2013. link Times cited: 35 Abstract: We studied the thermophoretic motion of wrinkles formed in s… read more Abstract: We studied the thermophoretic motion of wrinkles formed in substrate-supported graphene sheets by nonequilibrium molecular dynamics simulations. We found that a single wrinkle moves along applied temperature gradient with a constant acceleration that is linearly proportional to temperature deviation between the heating and cooling sides of the graphene sheet. Like a solitary wave, the atoms of the single wrinkle drift upwards and downwards, which prompts the wrinkle to move forwards. The driving force for such thermophoretic movement can be mainly attributed to a lower free energy of the wrinkle back root when it is transformed from the front root. We establish a motion equation to describe the soliton-like thermophoresis of a single graphene wrinkle based on the Korteweg-de Vries equation. Similar motions are also observed for wrinkles formed in a Cu-supported graphene sheet. These findings provide an energy conversion mechanism by using graphene wrinkle thermophoresis. read less Z. Liang, C. Chang, C. Abromeit, J. Banhart, and J. Hirsch, “The kinetics of clustering in Al–Mg–Si alloys studied by Monte Carlo simulation,” International Journal of Materials Research. 2012. link Times cited: 18 Abstract: The kinetics of clustering in Al–Mg–Si alloy is studied by m… read more Abstract: The kinetics of clustering in Al–Mg–Si alloy is studied by means of Kinetic Monte Carlo simulations. The simulations take into account the probability of vacancy jumping to nearest neighbour sites. This probability is calculated by considering both the activation energies for single vacancy migration and the difference of interaction energies before and after jumping. The simulations show that clustering in Al–Mg–Si is fast and takes place in three stages. In the initial stage, dimers, trimers and small co-clusters form. The number density of such clusters increases rapidly and solute atoms aggregate to those clusters until a maximum number density value is reached after 2 min. In the second stage, from 2 min to around 100 min, a decrease in the number density of clusters is accompanied by an increase in the fraction of solute contained in all the clusters. Finally, a further reduction in the cluster number density is observed, while the amount of solute atoms in the clusters remains constant. We discuss how robust the results are with respect to changes in the input parameters. read less C. Wang, L. Yan, J. Han, and X. J. Liu, “Diffusion mobilities in the fcc Ag–Cu and Ag–Pd alloys,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2012. link Times cited: 14 Z. Jian, N. Li, M. Zhu, J. Chen, F. Chang, and W. Jie, “Temperature dependence of the crystal–melt interfacial energy of metals,” Acta Materialia. 2012. link Times cited: 23 H.-S. Jin and A. Du, “Stiffening and End Processing of MAEAM Pair Potential for FCC Metals,” Advanced Materials Research. 2012. link Times cited: 0 Abstract: A stiffening function and a truncated function of the pair-p… read more Abstract: A stiffening function and a truncated function of the pair-potential of the modified analytical embedded atom method (MAEAM) were suggested for fcc metals. Through fitting the mono-vacancy migration energy, the elastic constants, the cohesive energy and an equilibrium condition of fcc metal crystals correctly, we determined the stiffening parameter and changed the pair-potential parameters and the modification term parameter of the multi-body potential for fcc metals: Ag, Al, Au, Cu, Ir, Ni, Pd, Pt, and Rh. The model calculations fully demonstrate the phonon dispersion curves and the unrelaxed mono-vacancy properties of the nine fcc metals. read less S. Ganeshan, L. Hector, and Z.-kui Liu, “First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model,” Acta Materialia. 2011. link Times cited: 123 W. Zhang et al., “Assessment of the atomic mobility in fcc Al–Cu–Mg alloys,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 20 M. Mantina, L.-Q. Chen, and Z.-kui Liu, “Predicting Diffusion Coefficients from First Principles via Eyring’s Reaction Rate Theory,” Defect and Diffusion Forum. 2009. link Times cited: 25 Abstract: A simplified approach to predicting diffusion coefficients d… read more Abstract: A simplified approach to predicting diffusion coefficients directly from first-principles is proposed. In this approach, the atomic jump frequencies are calculated through the Eyring’s reaction rate theory while the temperature dependence of diffusion coefficients are accounted using phonon theory within the quasi-harmonic approximation. The procedure can be applied to both self-diffusion and impurity diffusion coefficients and different crystal systems. Applications to self-diffusion coefficients in fcc Cu, bcc Mo, hcp Mg and impurity diffusion coefficients of Li in fcc Al, W in bcc Mo and Cd in hcp Mg show agreement with experimental measurements. read less F. Ma and K. Xu, “Using dangling bond density to characterize the surface energy of nanomaterials,” Surface and Interface Analysis. 2007. link Times cited: 30 Abstract: Taking f.c.c Ag, Al, Au, Ir, Pd, Pt, Rh and b.c.c Cr, Fe, Mo… read more Abstract: Taking f.c.c Ag, Al, Au, Ir, Pd, Pt, Rh and b.c.c Cr, Fe, Mo, Nb, Ta, V, W as examples, the energetic and bonding features of unrelaxed cubic nanoparticles were investigated by the modified embedded atom method. The surface free energy increases almost inversely with the decreasing feature sizes. This is the essential reason for the fantastic microstructures and distinct properties observed at the nanometer scale. According to the analysis on atomic bonding states, we further found that the size‐dependent surface energy is directly associated with the dangling bond density. Summing up these two aspects, the dangling bond density, a microscopic parameter, is believed to be one of the intrinsic physical quantities characterizing the structures and properties of nanomaterials. Copyright © 2007 John Wiley & Sons, Ltd. read less X.-L. Song, J.-min Zhang, and K. Xu, “Atomistic simulation of point defects in L12-type Au3Cu ordered alloy,” Journal of Alloys and Compounds. 2007. link Times cited: 8 J.-min Zhang, Y. Wen, and K. Xu, “Atomic simulation of the point defects in three low‐index surfaces of BCC transition metals with the MAEAM,” Surface and Interface Analysis. 2007. link Times cited: 0 Abstract: The favorable position of an adatom and the formation energi… read more Abstract: The favorable position of an adatom and the formation energies of a single vacancy and an adatom‐vacancy pair in three low‐index surfaces of body‐centered cubic (BCC) transition metals have been calculated by using the modified analytical embedded atom method (MAEAM). The favorable position of an adatom is at the fourfold and twofold positions above the (100) and (110) surfaces respectively, but it is deviated $(3 - \sqrt{6})a/3$ from the threefold position of the (111) surface. Either the heights of the adatom from the top atomic layer, or the formation energies of a single vacancy, or an adatom‐vacancy pair decrease in sequence of the (110), (100) and (111) surfaces for each metal. Furthermore, the formation energy of an adatom‐vacancy pair is always lower than that of a single vacancy for each low‐index surface of each metal, which shown the formation of adatom‐vacancy pair is more energetically favorable than the vacancy for the BCC transition metals. Copyright © 2007 John Wiley & Sons, Ltd. read less J.-min Zhang, Y. Wen, and K. Xu, “Calculation of the formation energies of isolated vacancy and adatom–vacancy pair at low-index surfaces of fcc metals with MAEAM,” Applied Surface Science. 2007. link Times cited: 13 F. Ma and K. Xu, “Size-dependent multilayer relaxation of nanowires and additional effect of surface stresses,” Solid State Communications. 2007. link Times cited: 2 F. Ma and K. Xu, “Dimension-induced structural stability transition: The stable and metastable phases of nanowires,” Solid State Communications. 2006. link Times cited: 7 L. Kong and L. J. Lewis, “Transition state theory of the preexponential factors for self-diffusion on Cu, Ag, and Ni surfaces,” Physical Review B. 2006. link Times cited: 32 R. Blish, S. Li, H. Kinoshita, S. Morgan, and A. Myers, “Gold–Aluminum Intermetallic Formation Kinetics,” IEEE Transactions on Device and Materials Reliability. 2006. link Times cited: 29 Abstract: Au-Al intermetallic compounds (IMC) grow laterally (Al-rich … read more Abstract: Au-Al intermetallic compounds (IMC) grow laterally (Al-rich phases) in a Fickian fashion with an activation energy of 1.0 eV, but vertical IMC thickness (Au-rich phases) grows functionally as a power law on time with a sub-Fickian exponent of 1/4, which is substantially smaller than what would be expected for bulk lattice diffusion (1/2). We conclude from the IMC thickness time exponent that an Au-rich IMC growth process is limited by grain boundary diffusion. The best bond lifetime was seen for an intermediate-thickness Al film. The activation energy and lifetime for Au-rich phase growth are each a strong function of wire impurity concentrations. We find that bond lifetime varies roughly as the square root of Pd, Cu, Pt, and As concentrations, but lifetime is not a function of Be, Ca, Fe, or Cr concentration. We find a mixture of and Au on the Al-rich side of the failing interface. read less F. Ma, J.-min Zhang, and K. Xu, “Surface-energy-driven abnormal grain growth in Cu and Ag films,” Applied Surface Science. 2005. link Times cited: 32 D. Wolf, V. Yamakov, S. Phillpot, A. Mukherjee, and H. Gleiter, “Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?,” Acta Materialia. 2005. link Times cited: 636 J.-min Zhang, F. Ma, and K. Xu, “Calculation of the surface energy of fcc metals with modified embedded-atom method,” Chinese Physics. 2004. link Times cited: 311 Abstract: The surface energies for 38 surfaces of fcc metals Cu, Ag, A… read more Abstract: The surface energies for 38 surfaces of fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Rh and Ir have been calculated by using the modified embedded-atom method. The results show that, for Cu, Ag, Ni, Al, Pb and Ir, the average values of the surface energies are very close to the polycrystalline experimental data. For all fcc metals, as predicted, the close-packed (111) surface has the lowest surface energy. The surface energies for the other surfaces increase linearly with increasing angle between the surfaces (hkl) and (111). This can be used to estimate the relative values of the surface energy. read less H. Fan, C. Wong, and M. Yuen, “Molecular simulation of cu-sam adhesion force,” 5th International Conference on Thermal and Mechanical Simulation and Experiments in Microelectronics and Microsystems, 2004. EuroSimE 2004. Proceedings of the. 2004. link Times cited: 2 Abstract: The interface of Copper-EMC (Epoxy Molding Compound) is know… read more Abstract: The interface of Copper-EMC (Epoxy Molding Compound) is known to be the weakest joint in the electronic package design, which causes delamination during reliability test. A prime reason is the poor adhesion between Cu and epoxy compound. To solve the problem, We have used self-assembly monolayer (SAM) to improve adhesion of copper-epoxy system. This paper focuses on simulation of adhesion in Cu-SAM system. In this study, molecular models of bi-material system, which consists of SAM and Cu, were built to evaluate adhesion force of the Cu-SAM system. In order to dramatically reduce the computational time, only the copper tip and SAM substrate were modeled with a limited number of atoms. After energy minimization of the whole structure, tensile stresses were applied to the whole structure to simulate the debonding process, and the ultimate stress was obtained when the two materials delaminates completely. The adhesion force between the copper tip and the SAM can be evaluated from the ultimate tensile stress. The molecular model results were compared with AFM results in which adhesion force between Cu tip and SAM coated copper substrate were measured. Two different types of SAM material were used in this study. The paper intended to relate closely adhesion by using MD simulation, and the underlying physics for the explanation to the adhesion phenomenon for further understanding of failure mechanism of interfacial delamination. read less H. Ishida, S. Motoyama, K. Mae, and Y. Hiwatari, “Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method,” Journal of the Physical Society of Japan. 2003. link Times cited: 6 Abstract: The martensitic transformations in NiAl alloys were studied … read more Abstract: The martensitic transformations in NiAl alloys were studied using molecular dynamics simulations. The modified embedded atom method was used with the pseudo monoatomic potentials which included angular dependence of each atoms. The thermally induced B2 → 3R martensitic and 3R → B2 reverse martensitic transformations have been obtained in the present molecular dynamics simulations for the first time with a bulk (no surface) computational model. The transformation is accompanied by a twin in the 3R phase which leads to a lattice-invariant deformation and minimize the transformation strain energy. The concentration dependence of the transformation temperature for Ni x Al 1- x (0.58 < x < 0.69) alloys have been observed. read less J.-min Zhang, F. Ma, K. Xu, and X. Xin, “Anisotropy analysis of the surface energy of diamond cubic crystals,” Surface and Interface Analysis. 2003. link Times cited: 72 Abstract: The surface energies for 24 surfaces of diamond structure cu… read more Abstract: The surface energies for 24 surfaces of diamond structure cubic crystals of C, Si and Ge have been calculated using the modified embedded‐atom method. The results show that the three lowest surface energies correspond to the (111), (211) and (433) surfaces. Considering surface energy minimization solely, the (111), (211) and (433) textures should be favourable successively in diamond cubic films. The appearance of abnormal grains or textures with (111) and (211) orientations in Si, Ge and C films results from surface energy minimization. Copyright © 2003 John Wiley & Sons, Ltd. read less J.-min Zhang, F. Ma, and K. Xu, “Calculation of the surface energy of bcc metals by using the modified embedded‐atom method,” Surface and Interface Analysis. 2003. link Times cited: 127 Abstract: The surface energies for 24 surfaces of bcc metals Li, Na, K… read more Abstract: The surface energies for 24 surfaces of bcc metals Li, Na, K, V, Nb, Ta, Cr, Mo, W and Fe have been calculated by using the modified embedded‐atom method. The results show that for most bcc metals the lowest surface energies correspond to the (110) surface, as predicted from the bcc lattice, and the highest surface energies correspond to the (433) surface. From surface energy minimization, the (110) texture should be favourable in the bcc films. This is consistent with experimental results. Copyright © 2003 John Wiley & Sons, Ltd. read less P. Agrawal, B. Rice, and D. Thompson, “Predicting trends in rate parameters for self-diffusion on FCC metal surfaces,” Surface Science. 2002. link Times cited: 282 D. Wolf, “High-temperature structure and properties of grain boundaries: long-range vs. short-range structural effects,” Current Opinion in Solid State & Materials Science. 2001. link Times cited: 26 J. Gao, W. Luedtke, and U. Landman, “On the Effects of Roughness on Structures, Solvation Forces and Shear of Molecular Films in a Nano- Confinement.” 2001. link Times cited: 2 L. Yang, “Reverse surface segregation in Cu–Pd bimetallic catalysts at low concentrations of Cu,” Philosophical Magazine A. 2000. link Times cited: 9 Abstract: This work presents atomic-level simulations that study the s… read more Abstract: This work presents atomic-level simulations that study the surface segregation profiles in Cu–Pd catalysts at various concentrations of Cu. It is found that Cu normally enriches on the surface of 201-atom Cu–Pd cluster but depletes from the surface at very low Cu concentrations. This phenomenon was observed in experiments previously and can be reproduced by the molecular dynamics/Monte Carlo-corrected effective medium theory if the latest modifications, to fit the alloy heats of mixing, are included in the interaction potential. This study also reveals different surface segregation behaviours for clusters having different shapes. It appears that most of the thermally accessible shapes of the cluster exhibit reverse surface segregation. However, these shapes are metastable. The lowest-energy configuration tested, having the cubo-octahedral shape, does not show reverse surface segregation; instead, it shows normal surface segregation with Cu enrichment on the surface at all concentrations. Thus, this work suggests that the experimentally observed clusters that demonstrate reverse surface segregation are metastable. read less Z. Wang, Y. Li, and J. B. Adams, “Kinetic lattice Monte Carlo simulation of facet growth rate,” Surface Science. 2000. link Times cited: 52 H. Rafii-Tabar, “Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations,” Physics Reports. 2000. link Times cited: 163 M. Alemany, M. Calleja, C. Rey, L. J. Gallego, J. Casas, and L. González, “A theoretical and computer simulation study of the static structure and thermodynamic properties of liquid transition metals using the embedded atom model,” Journal of Non-crystalline Solids. 1999. link Times cited: 18 V. Shah and L. Yang, “Nanometre fcc clusters versus bulk bcc alloy: The structure of Cu-Pd catalysts,” Philosophical Magazine. 1999. link Times cited: 16 Abstract: We present a simple method to improve the accuracy of the ca… read more Abstract: We present a simple method to improve the accuracy of the calculated heat of mixing for the Cu-Pd alloy within the formalism of the molecular dynamics/ Monte Carlo-corrected effective medium (MD/MC-CEM) theory by adding a fitted Morse potential to the pair interaction between Cu and Pd atoms. This leads to a much better agreement between the theoretical and experimental values of heats of mixing for five different compositions of the Cu-Pd alloy in the bulk phases. Using this newly fitted model, we have performed simulations on CuPd clusters consisting of 50–10000 atoms with fee and bcc structures. Our calculations show that in the range of cluster sizes of several thousand atoms, the fee structure is energetically favoured over the bcc structure. We estimate an approximate size for the fee to bcc (CsCl, known bulk structure for CuPd) transition in these clusters to be around 10000 atoms. Additionally, we have also performed calculations of the X-ray diffraction patterns of a variety of cluster g... read less R. Longo, C. Rey, and L. J. Gallego, “Structure and melting of small Ni clusters on Ni surfaces,” Surface Science. 1999. link Times cited: 15 P. Zeng, S. Zając, P. C. Clapp, and J. Rifkin, “Nanoparticle sintering simulations,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 1998. link Times cited: 158 U. Kürpick and T. Rahman, “Vibrational free energy contribution to self-diffusion on Ni(100), Cu(100) and Ag(100),” Surface Science. 1997. link Times cited: 17 G. S. Chang et al., “Cohesive energy effects on the atomic transport induced by ion beam mixing,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 1997. link Times cited: 7 F. Hontinfinde, R. Ferrando, and A. C. Levi, “Diffusion processes relevant to the epitaxial growth of Ag on Ag(110),” Surface Science. 1996. link Times cited: 43 L. Zhao, R. Najafabadi, and D. Srolovitz, “Determination of vacancy and atomic diffusivities in solid solution alloys,” Acta Materialia. 1996. link Times cited: 11 R. Whetten et al., “Nanocrystal gold molecules,” Advanced Materials. 1996. link Times cited: 831 Abstract: The creation of perfect nanometer-scale crystallites (nanocr… read more Abstract: The creation of perfect nanometer-scale crystallites (nanocrystals), identically replicated in unlimited quantities, in a state that can be manipulated and understood as pure macromolecular substances, is an ultimate challenge of modern materials research with outstanding fundamental and potential technological consequences.[’l We report on the prediction, isolation, and characterization of a series of gold nanocrystals, passivated by self-assembled monolayers (SAMs) of straight-chain alkylthiolate molecules (RS, R read less E. Ma, “Effects of global versus non-overlapping thermal spikes on ion beam mixing efficiency in metals,” Radiation Effects and Defects in Solids. 1995. link Times cited: 1 Abstract: Ion mixing efficiency of metals, measured by employing marke… read more Abstract: Ion mixing efficiency of metals, measured by employing marker experiments at low temperatures (<77 K), varies significantly in magnitude and exhibits different correlations with thermochemical and materials parameters. We have separated the available mixing data into two groups, for noble metals and for other transition metals, respectively, and compared them with phenomenological models formulated based on Vineyard's approach for thermally activated diffusive processes. Two different thermal spike configurations have been considered: well-developed global spikes, and thermal spikes in non-overlapping subcascades. The observed match between model-predicted trends and mixing data suggest that the observed variations in mixing data can be explained in terms of different characters of thermal spike development, i.e., global spikes in noble metals versus non-overlapping spikes in other transition metals. These results are compared with those for ion mixing in bilayers, where different thermal spike m... read less G. Kellogg, “Field ion microscope studies of single-atom surface diffusion and cluster nucleation on metal surfaces,” Surface Science Reports. 1994. link Times cited: 332 M. Villarba and H. Jónsson, “Diffusion mechanisms relevant to metal crystal growth : Pt/Pt(111),” Surface Science. 1994. link Times cited: 98 C.-L. Liu, “Energetics of diffusion processes during nucleation and growth for the Cu/Cu(100) system,” Surface Science. 1994. link Times cited: 22 J. M. Montejano-Carrizales, M. Iñiguez, and J. Alonso, “Evolution of the structural stability of large Cu, Ni, Pd, and Ag clusters with size: An analysis within the embedded atom method,” Journal of Cluster Science. 1994. link Times cited: 15 C. Liu, J. B. Adams, and R. W. Siegel, “Molecular dynamics simulations of consolidation processes during fabrication of nanophase palladium,” Nanostructured Materials. 1994. link Times cited: 19 C. Liu and J. B. Adams, “Step and kink formation energies on fcc metal surfaces,” Surface Science. 1993. link Times cited: 23 C. Liu and J. B. Adams, “Diffusion behavior of single adatoms near and at steps during growth of metallic thin films on Ni surfaces,” Surface Science. 1993. link Times cited: 25 U. Landman, R. Barnett, C. L. Cleveland, and W. Luedtke, “Materials by numbers,” Physica D: Nonlinear Phenomena. 1993. link Times cited: 2 C. Massobrio, “Comment on ‘Structure and diffusion of clusters on Ni surfaces by C.-L. Liu and J.B. Adams,’” Surface Science. 1993. link Times cited: 3 U. Landman and W. Luedtke, “Interfacial Junctions and Cavitation,” MRS Bulletin. 1993. link Times cited: 17 M. Nomura and J. B. Adams, “Self-diffusion along twist grain boundaries in Cu,” Journal of Materials Research. 1992. link Times cited: 24 Abstract: In a previous paper we studied vacancy diffusion in two high… read more Abstract: In a previous paper we studied vacancy diffusion in two high-angle twist grain boundaries in Cu, using the EAM. In this paper, we discuss vacancy diffusion along four additional twist grain boundaries, from 8.8–43.6°. Vacancy formation energies in all the possible sites were calculated (0.14–1.42 eV) and found to be directly related to the degree of coincidence with the neighboring crystal planes. The optimal migration paths were found to coincide with the screw dislocations which comprise the boundary. Vacancy migration energies were found to be low (0.02–0.52 eV). The activation energies for self-diffusion at the boundaries were found to be less than half of the bulk value, in general agreement with experiment. Calculated diffusion rates, δD , for medium-high angle twist grain boundaries were in reasonable agreement with experimental data for polycrystalline material. Diffusion rates were found to decrease with increasing twist angle, in contrast with two sets of conflicting experimental data. read less U. Landman, R. Barnett, and W. Luedtke, “Simulations of materials: from electrons to friction,” Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences. 1992. link Times cited: 8 Abstract: Quantum and classical molecular dynamics simulations are dis… read more Abstract: Quantum and classical molecular dynamics simulations are discussed, illustrating the applicability of computer-based modelling to a broad range of materials systems and phenomena. Case studies discussed include: quantum simulations of fission dynamics of charged atomic clusters and metallization of finite, small, alkali-halide crystals, classical molecular dynamics investigations of the consequences of interfacial adhesive interactions leading to the formation of intermetallic junctions, and the molecular mechanisms of capillary processes. read less W. Luedtke and U. Landman, “Solid and liquid junctions,” Computational Materials Science. 1992. link Times cited: 33 C. Liu and J. B. Adams, “Diffusion mechanisms on Ni surfaces,” Surface Science. 1992. link Times cited: 48 U. Landman, W. Luedtke, and E. Ringer, “Atomistic mechanisms of adhesive contact formation and interfacial processes,” Wear. 1992. link Times cited: 114 M. Nomura, S. Lee, and J. B. Adams, “Vacancy diffusion along twist grain boundaries in copper,” Journal of Materials Research. 1991. link Times cited: 47 Abstract: Vacancy diffusion along two different high-angle twist grain… read more Abstract: Vacancy diffusion along two different high-angle twist grain boundaries (Σ5 and Σ13) was studied using the Embedded Atom Method (EAM). Vacancy formation energies in all the possible sites were calculated and found to be directly related to the degree of coincidence with the neighboring crystal planes. Optimal migration paths and migration energies were determined and found to be very low. The activation energies for self-diffusion at the boundaries were found to be less than half of the bulk value. read less K. L. Wang, H. Bai, W. Hu, S. Wu, H. Wang, and H. Fan, “Investigation of atomic diffusion behavior of Mo/Au interface,” Materials Chemistry and Physics. 2021. link Times cited: 3 A. G. Pourkermani, B. Azizi, and H. N. Pishkenari, “Vibrational analysis of Ag, Cu and Ni nanobeams using a hybrid continuum-atomistic model,” International Journal of Mechanical Sciences. 2020. link Times cited: 9 R. Ferrando, “Theoretical and computational methods for nanoalloy structure and thermodynamics.” 2016. link Times cited: 5 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 L.-qing Chen and Y. Gu, “27 – Computational Metallurgy.” 2014. link Times cited: 3 D. Baither, T. H. Kim, and G. Schmitz, “Diffusion-induced recrystallization in silver–palladium layers,” Scripta Materialia. 2008. link Times cited: 17 K. Nordlund and R. Averback, “Point Defects in Metals.” 2005. link Times cited: 2 D. Wolf, V. Yamakov, P. Keblinski, S. Phillpot, and H. Gleiter, “High-temperature structure and properties of grain boundaries by molecular-dynamics simulation.” 2001. link Times cited: 2 G. Boisvert and L. J. Lewis, “Single-Atom Diffusion on Silver and Gold Surfaces,” MRS Proceedings. 1993. link Times cited: 1 Abstract: We present the results of a detailed Molecular-dynamics stud… read more Abstract: We present the results of a detailed Molecular-dynamics study of single-atom diffusion on the surfaces Ag (100) and (111), and Au (111), using the embedded-atom method to describe the interactions between the atoms. We find that diffusion is Arrhenius-like up to temperatures corresponding to a large fraction of the activation energy. We demonstrate, in addition, that an excellent description of the rate of diffusion is provided by a simple transition-state theory, together with parameters that derive directly from the static potential-energy surface. The Model predicts very accurately the activation energies, while the prefactor for diffusion is obtained within a factor of 2, a discrepancy we attribute to the neglect, in the Model, of the details of the structure of the surface. At higher temperatures, diffusion becomes clearly non-Arrhenius, and the model fails. read less U. Landman, R. Barnett, H.-P. Cheng, C. L. Cleveland, and W. Luedtke, “Simulations of Materials: Clusters and Interfacial Junctions.” 1993. link Times cited: 3 L. Zhao, R. Najafabadi, and D. J. Srolovtz, “An Atomistic Study of Surface Vacancy Diffusion,” MRS Proceedings. 1993. link Times cited: 0 Abstract: Diffusion of atoms and molecules on surfaces plays an import… read more Abstract: Diffusion of atoms and molecules on surfaces plays an important role in the growth of thin films. In the present study, the surface vacancy diffusion on Cu and Ni (100) and (111) planes is investigated via atomistic simulations. This investigation is performed using the Embedded Atom Method (EAM) interatomic potentials and the finite temperature properties are determined within the local harmonic and quasiharmonic frameworks. This study helps reveal fundamentals of surface vacancy diffusion in the thin film growth. Our results show that the vacancy diffusion is important on (100) surface but it is not the dominant diffusion mechanism on (111) plane. read less U. Landman and W. Luedtke, “Consequences of Tip—Sample Interactions.” 1993. link Times cited: 11 U. Landman, R. Barnett, C. L. Cleveland, and G. Rajagopal, “Evolutionary Patterns of Structure and Stability of Clusters.” 1992. link Times cited: 1 U. Landman, W. Luedtke, and E. Ringer, “Molecular Dynamics Simulations of Adhesive Contact Formation and Friction.” 1992. link Times cited: 32 C. Liu and J. B. Adams, “Structure and diffusion of clusters on Ni surfaces,” Surface Science. 1992. link Times cited: 50 U. Landman, W. Luedtke, and E. Ringer, “Paper I (I) Atomic Scale Mechanisms of Adhesion, Friction and Wear,” Tribology and Interface Engineering Series. 1992. link Times cited: 0 S. Foiles, “Atomistic Simulations of Surfaces and Interfaces.” 1992. link Times cited: 5 J. B. Adams, W. G. Wolfer, S. Foiles, C. Rohlfing, and C. V. Siclen, “Theoretical Studies of Helium in Metals.” 1991. link Times cited: 6 M. Daw, “The Embedded Atom Method: A Review.” 1990. link Times cited: 19 S. Plimpton, “Molecular Dynamics Simulations of Grain-Boundary Diffusion for Varying TILT Angle Geometries,” MRS Proceedings. 1990. link Times cited: 0 Abstract: The eeect of structure and geometry on grain boundary self-d… read more Abstract: The eeect of structure and geometry on grain boundary self-diiusion is investigated. Using static structures found by relaxation techniques (conjugate gradients) as starting points for a molecular dynamic simulation of a bicrystal model, diiusion coeecients and activation energies are calculated for (100) fcc Al and bcc-Fe tilt boundaries. These quantities are derived by monitoring the mean-squared displacement of atoms in the grain boundary region as the simulation progresses and as the temperature of the simulated solid is changed. The angular, directional, and structural dependence of the simulated diiusion are discussed and compared to experimental measures and theoretical predictions. The implementation of the molecular dynamics algorithm on a parallel supercomputer is also brieey discussed to illustrate the performance beneets these computers make possible. read less H. K. Kim, J. H. Song, S. Kim, K. Jeong, C. Whang, and R. J. Smith, “Ar+ Induced Interfacial Mixinc in the Pd/Cu Bilayer System,” MRS Proceedings. 1989. link Times cited: 1 A. Hernandez, A. Balasubramanian, F. Yuan, S. Mason, and T. Mueller, “Fast, accurate, and transferable many-body interatomic potentials by symbolic regression,” npj Computational Materials. 2019. link Times cited: 51 C.-G. Jon, H.-S. Jin, and C.-J. Hwang, “Improvement of modified analytic embedded atom method potentials for noble metals and Cu,” Radiation Effects and Defects in Solids. 2017. link Times cited: 12 Abstract: ABSTRACT The modified analytic embedded atom model (EAM) pot… read more Abstract: ABSTRACT The modified analytic embedded atom model (EAM) potentials considering farther neighbor atoms are improved for the noble metals (Ag, Au, Pt, Pd, Rh) and Cu. We not only adopt an end processing function and an enhanced smooth continuous condition for the pair potential, but also adjust the model parameters of multi-body potential by fitting a cohesive energy, a mono-vacancy formation energy, the Rose equation curve for the cohesive energy as a function of lattice parameter, a structure energy difference, elastic parameters and an equilibrium condition of crystal. The calculation results of structure energy differences misfit the experiment data for the noble metals and Cu in the unimproved EAM, because anyone of these differences have not been considered in the calculation of its model parameters. After the modification, the model showed better simulation results for the noble metals and Cu. read less H.-S. Jin, J. Pak, and Y.-S. Jong, “Study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Al, Ni, and Ir,” Applied Physics A. 2017. link Times cited: 9 Z. Trautt, F. Tavazza, and C. Becker, “Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 14 Abstract: The Materials Genome Initiative seeks to significantly decre… read more Abstract: The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST Interatomic Potentials Repository hosts numerous interatomic potentials (force fields), researchers cannot immediately determine the best choice(s) for their use case. Researchers developing new potentials, specifically those in restricted environments, lack a comprehensive portfolio of efficient tools capable of calculating and archiving the properties of their potentials. This paper elucidates one solution to these problems, which uses Python-based scripts that are suitable for rapid property evaluation and human knowledge transfer. Calculation results are visible on the repository website, which reduces the time required to select an interatomic potential for a specific use case. Furthermore, property evaluation scripts are being integrated with modern platforms to improve discoverability and access of materials property data. To demonstrate these scripts and features, we will discuss the automation of stacking fault energy calculations and their application to additional elements. While the calculation methodology was developed previously, we are using it here as a case study in simulation automation and property calculations. We demonstrate how the use of Python scripts allows for rapid calculation in a more easily managed way where the calculations can be modified, and the results presented in user-friendly and concise ways. Additionally, the methods can be incorporated into other efforts, such as openKIM. read less 陈国祥 and 李晓莉, “面心立方过渡金属自扩散的改进分析型嵌入原子法分析 Analysis of Self-Diffusion of FCC Transition Metals by Modified Analytical Embedded-Atom Method,” Applied physics. 2013. link Times cited: 6 Abstract: 采用改进分析型嵌入原子法(MAEAM)计算了面心立方过渡金属Ni、Pd、Pt、Cu、Ag、Au和Al自扩散过程中的能量。… read more Abstract: 采用改进分析型嵌入原子法(MAEAM)计算了面心立方过渡金属Ni、Pd、Pt、Cu、Ag、Au和Al自扩散过程中的能量。对于最近邻(NN)和次近邻(NNN)二种扩散机制，其能量曲线均为对称曲线且能量的最大值均位于各自扩散路径的中点。计算得到的单空位形成能、迁移能和自扩散激活能比用嵌入原子法(EAM)计算的结果更接近NN扩散的实验数据。计算结果表明NN扩散的激活能最低(迁移能也为最低)，因此面心立方过渡金属中的最可几扩散为单空位最近邻扩散。 The energy during the process of self-diffusion in FCC transition metals Ni, Pd, Pt, Cu, Ag, Au and Al has been calculated by using modified analytic embedded-atom method (MAEAM). For each kind of two diffusion mechanisms nearest-neighbor (NN) and next-nearest-neighbor (NNN), the energy curve is symmetric and the maximum value of the energy appears at the middle point of the diffusion path. Determined mono-vacancy formation energy , migration energy and activation energy for self-diffusion agree well with available experimental data of NN diffusion and are better than those obtained by the embedded-atom method (EAM). Compared the energies corresponding to two diffusion mechanisms, the NN diffusion needs the lowest activation energy (and thus the lowest migration energy). So that, the NN mono-vacancy diffusion is favorable in FCC transition metals. read less V. Samsonov et al., “Melting temperature and binding energy of metal nanoparticles: size dependences, interrelation between them, and some correlations with structural stability of nanoclusters,” Journal of Nanoparticle Research. 2020. link Times cited: 11 Z. Wu, K. Tan, R. Zhang, Q. Wei, and Y. Lin, “Atomistic kinetic Monte Carlo—Embedded atom method simulation on growth and morphology of Cu–Zn–Sn precursor of Cu_2ZnSnS_4 solar cells,” Journal of Materials Research. 2020. link Times cited: 2 Abstract: An atomistic kinetic Monte Carlo coupled with the embedded-a… read more Abstract: An atomistic kinetic Monte Carlo coupled with the embedded-atom method is used to simulate film growth and morphology evolution of a Cu–Zn–Sn precursor of Cu_2ZnSnS_4 solar cells by single-step electrodeposition. The deposition and diffusion events of three different metallic atoms are described by the simulation. Moreover, the multibody Cu–Zn–Sn potential is used to calculate diffusion barrier energy. The effects of process factors, including temperature and electrode potential, on the cross-section morphology and surface roughness are explored, while keeping the elemental composition ratios constant. The lowest roughness with the smoothest morphology is obtained at the optimal parameters. The distribution and transformation behaviors of cluster sizes are investigated to describe the alloy film growth process. Furthermore, the comparison between deposition events and diffusion events reveals that deposition events depend primarily on individual deposition rates of different metallic atoms, but diffusion events are mainly dependent on the interaction of metallic atoms. The film morphology evolution is visualized by three-dimensional configuration with increasing numbers of atoms, which suggests a competing mechanism between nucleation and growth of the thin film alloy. read less N. Chen, Q. Peng, Z. Jiao, I. van Rooyen, W. Skerjanc, and F. Gao, “Analytical bond-order potential for silver, palladium, ruthenium and iodine bulk diffusion in silicon carbide,” Journal of Physics: Condensed Matter. 2019. link Times cited: 6 Abstract: The analytical bond-order potential has been developed for s… read more Abstract: The analytical bond-order potential has been developed for simulating fission product (Ag, Pd, Ru, and I) behavior in SiC, especially for their diffusion. We have proposed adding experimentally available elastic constants and physical properties of the elements as well as important defect formation energies calculated from density functional theory simulation to the list of typical properties as the extensive fitting database. The results from molecular dynamics simulations are in a reasonable agreement with defect properties and energy barriers of their experimental/computational counterparts. The successful validation of the new potential has established a good reliability and transferability of the potentials, which enables the ability of simulation in extended scale. The kinetic behavior such as diffusion of different interstitials is then realized by applying the new interatomic potentials. The bulk diffusion is less likely to dominate the transport of the four fission products under pure thermal condition, when we refer to their extremely small values of the effective diffusion coefficients. The interstitial mechanism is hard for Pd, Ru, and I to access due to the high formation energy and high migration energy. However, it is found that the migration energy of silver is relatively low, which indicates Ag diffusion via an interstitial mechanism being feasible, especially under irradiation condition, where massive interstitials can be formed in high-temperature nuclear reactors. read less Y. Su, S. Xu, and I. Beyerlein, “Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals,” Journal of Applied Physics. 2019. link Times cited: 38 Abstract: In this work, we use density functional theory to calculate … read more Abstract: In this work, we use density functional theory to calculate the entire generalized stacking fault energy (GSFE) surface for eight transition metals with a face-centered cubic structure: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Analysis of the ⟨ 112 ⟩ GSFE curves finds that the displacements corresponding to the unstable stacking fault energy are larger than the ideal value for all eight metals except Ag and Cu. Over the entire surface, Pt is found to not possess well-defined local maxima or minima, suggesting spreading in favor of dissociation of the dislocation core, unlike the other seven metals. Our calculations also reveal that at a large ⟨ 112 ⟩ displacement, where atoms on two {111} adjacent planes are aligned, an anomalous local minimum occurs for Ir and Rh. The oddity is explained by relatively large, localized atomic displacements that take place in the two metals to accommodate the alignment that do not occur in the other six metals. In addition to the fully calculated surfaces, we characterize a continuous 11-term Fourier-series function, which provides a particularly excellent representation of the GSFE surfaces for Ag, Au, Cu, Ni, and Pd. read less J. Mattei et al., “Gas-Phase Synthesis of Trimetallic Nanoparticles,” Chemistry of Materials. 2019. link Times cited: 58 Abstract: To this day, engineering nanoalloys beyond bimetallic compos… read more Abstract: To this day, engineering nanoalloys beyond bimetallic compositions has scarcely been within the scope of physical deposition methods due to the complex, nonequilibrium processes they entail. Here, ... read less V. Samsonov et al., “A Comparative Analysis of the Size Dependence of the Melting and Crystallization Temperatures in Silver Nanoparticles via the Molecular Dynamics and Monte-Carlo Methods,” Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2018. link Times cited: 6 Y.-C. Su, S. Jiang, Y. Gan, Z. Chen, and J.-M. Lu, “Investigation of the mechanical responses of copper nanowires based on molecular dynamics and coarse-grained molecular dynamics,” Computational Particle Mechanics. 2018. link Times cited: 4 M. Y. Wang, Y. Mei, R. Burgos, D. Boroyevich, and G. Lu, “Effect of substrate surface finish on bonding strength of pressure-less sintered silver die-attach,” 2018 International Conference on Electronics Packaging and iMAPS All Asia Conference (ICEP-IAAC). 2018. link Times cited: 4 Abstract: The quality of die-attach by sintered-silver bonding depends… read more Abstract: The quality of die-attach by sintered-silver bonding depends on the bond-line cohesion from powder sintering and interfacial adhesion from atomic inter-diffusion. The latter depends on the surface finish, its chemistry and microstructure, on the device and substrate. Reports of sintered-silver die-attach on different substrate surface finishes can be found in the literature, but by separate research groups focused on bonding to one or two surface finishes. In this study, we evaluated sintered-silver die-attach on DBC substrates with five different surface finishes: electro-plated Ag, electroless-plated Ni(P)/Ag, electro- and electroless-plated Ni(P)/Au, and native Cu. All of the bonding runs were done pressure-less in air using a nanosilver paste at sintering temperatures ranging from 220°C to 300°C. The shear strengths of sintered-silver bonding on the two Ag-finishes and native Cu increased with sintering temperature to values above 45 MPa. Cross-sectional microstructural and chemistry analyses of the bond-lines on Cu showed Cu oxidation at bonding interface, but the shear strength was still above 45 MPa in the presence of Cu oxidation. The shear strengths of sintered-silver bonding on the two Au-finishes increased at first and then decreased with temperature. Kirkendall voiding at the Au/Ag interfaces was found responsible for the weaker bonding at higher sintering temperatures. read less P. Andric and W. Curtin, “New theory for crack-tip twinning in fcc metals,” Journal of The Mechanics and Physics of Solids. 2018. link Times cited: 18 S. Acharya and T. Rahman, “Erratum to: Toward multiscale modeling of thin-film growth processes using SLKMC,” Journal of Materials Research. 2018. link Times cited: 3 Abstract: The paper by Acharya and Rahman1 was inadvertently published… read more Abstract: The paper by Acharya and Rahman1 was inadvertently published in Volume 33, Issue 6 of Journal of Materials Research . The article is part of the Journal of Materials Research Focus Issue on Advanced Atomistic Algorithms in Materials Science and is referenced as such in the introduction to that issue.2 read less 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 more Abstract: 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 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 A. Antony et al., “Charge optimized many body (COMB) potentials for Pt and Au,” Journal of Physics: Condensed Matter. 2017. link Times cited: 12 Abstract: Interatomic potentials for Pt and Au are developed within th… read more Abstract: Interatomic potentials for Pt and Au are developed within the third generation charge optimized many-body (COMB3) formalism. The potentials are capable of reproducing phase order, lattice constants, and elastic constants of Pt and Au systems as experimentally measured or calculated by density functional theory. We also fit defect formation energies, surface energies and stacking fault energies for Pt and Au metals. The resulting potentials are used to map a 2D contour of the gamma surface and simulate the tensile test of 16-grain polycrystalline Pt and Au structures at 300 K. The stress–strain behaviour is investigated and the primary slip systems {1 1 1}〈1 1¯ 0〉 are identified. In addition, we perform high temperature (1800 K for Au and 2300 K for Pt) molecular dynamics simulations of 30 nm Pt and Au truncated octahedron nanoparticles and examine morphological changes of each particle. We further calculate the activation energy barrier for surface diffusion during simulations of several nanoseconds and report energies of 0.62±0.16 eV for Pt and 1.44±0.06 eV for Au. This initial parameterization and application of the Pt and Au potentials demonstrates a starting point for the extension of these potentials to multicomponent systems within the COMB3 framework. read less A. Akbarzadeh, Y. Cui, and Z. Chen, “Thermal wave: from nonlocal continuum to molecular dynamics,” RSC Advances. 2017. link Times cited: 24 Abstract: It is well known that the continuum model of Fourier's … read more Abstract: It is well known that the continuum model of Fourier's law of heat conduction violates the relativity theory, admits an instantaneous thermal response, and assumes a quasi-equilibrium thermodynamic condition. Transient heat transport, however, is a non-equilibrium phenomenon with a finite thermal wave speed for applications involving very low temperatures, extremely high temperature gradients, and ballistic heat transfers. Hyperbolic and phase-lag heat conduction models have enabled detection of the finite thermal wave speed in heat transport. To accommodate effects of thermomass and size-dependency of thermophysical properties on nano/microscale heat transport and to remove the theoretical singularity of temperature gradients across the thermal wavefront, a nonlocal, fractional-order, three-phase-lag heat conduction is introduced. The model is capable of simulating heat conduction phenomena in multiple spatio-temporal scales. To confirm the existence of thermal waves in nano/microscale heat transport, a molecular dynamics simulation is implemented for the heat transfer within a nanoscale copper slab. Correlating thermal responses in continuum and atomistic scales sheds light on the effect of length scale, fractional order, and phase-lags in multiscale heat transport. The multiscale simulation is of practical importance for microelectromechanical system design, photothermal techniques, and ultrafast laser-assisted processing of advanced materials. read less G. Wang et al., “Phase transitions and kinetic properties of gold nanoparticles confined between two-layer graphene nanosheets,” Journal of Physics and Chemistry of Solids. 2016. link Times cited: 2 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 M. Liu, B. Klobes, and J. Banhart, “Positron lifetime study of the formation of vacancy clusters and dislocations in quenched Al, Al–Mg and Al–Si alloys,” Journal of Materials Science. 2016. link Times cited: 23 Z.-L. Liu, J.-S. Sun, R. Li, X.-L. Zhang, and L. Cai, “Comparative Study on Two Melting Simulation Methods: Melting Curve of Gold,” Communications in Theoretical Physics. 2016. link Times cited: 9 Abstract: Melting simulation methods are of crucial importance to dete… read more Abstract: Melting simulation methods are of crucial importance to determining melting temperature of materials efficiently. A high-efficiency melting simulation method saves much simulation time and computational resources. To compare the efficiency of our newly developed shock melting (SM) method with that of the well-established two-phase (TP) method, we calculate the high-pressure melting curve of Au using the two methods based on the optimally selected interatomic potentials. Although we only use 640 atoms to determine the melting temperature of Au in the SM method, the resulting melting curve accords very well with the results from the TP method using much more atoms. Thus, this shows that a much smaller system size in SM method can still achieve a fully converged melting curve compared with the TP method, implying the robustness and efficiency of the SM method. read less G. Molnár, S. S. Shenouda, G. Katona, G. Langer, and D. Beke, “Determination of the compositions of the DIGM zone in nanocrystalline Ag/Au and Ag/Pd thin films by secondary neutral mass spectrometry,” Beilstein Journal of Nanotechnology. 2016. link Times cited: 2 Abstract: Alloying by grain boundary diffusion-induced grain boundary … read more Abstract: Alloying by grain boundary diffusion-induced grain boundary migration is investigated by secondary neutral mass spectrometry depth profiling in Ag/Au and Ag/Pd nanocrystalline thin film systems. It is shown that the compositions in zones left behind the moving boundaries can be determined by this technique if the process takes place at low temperatures where solely the grain boundary transport is the contributing mechanism and the gain size is less than the half of the grain boundary migration distance. The results in Ag/Au system are in good accordance with the predictions given by the step mechanism of grain boundary migration, i.e., the saturation compositions are higher in the slower component (i.e., in Au or Pd). It is shown that the homogenization process stops after reaching the saturation values and further intermixing can take place only if fresh samples with initial compositions, according to the saturation values, are produced and heat treated at the same temperature. The reversal of the film sequence resulted in the reversal of the inequality of the compositions in the alloyed zones, which is in contrast to the above theoretical model, and explained by possible effects of the stress gradients developed by the diffusion processes itself. read less 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 A. O’Hara and A. Demkov, “Oxygen and nitrogen diffusion in α-hafnium from first principles,” Applied Physics Letters. 2014. link Times cited: 10 Abstract: We use a combination of density functional theory and multis… read more Abstract: We use a combination of density functional theory and multistate diffusion formalism to analyze the diffusion of oxygen and nitrogen in technologically important hafnium metal. Comparing the local density approximation and the Perdew-Burke-Ernzerhof version of the generalized gradient approximation, we find that a better description of the hafnium lattice in the latter results in the correct sequence of stable and transition states for oxygen interstitials leading to essentially quantitative agreement with experiment. For oxygen diffusion, we find an isotropic temperature-dependent diffusion coefficient of D=0.082e−2.04/kBTcm2s−1 utilizing interstitial sites with hexahedral and octahedral coordination. For the diffusivity of nitrogen, we find that an additional stable interstitial site, the crowdion site, exists and that the diffusion coefficient is D=0.15e−2.68/kBTcm2s−1. Our results also reproduce the experimental observation that nitrogen diffusivity is lower than that of oxygen in hafnium. read less T. Treeratanaphitak, M. Pritzker, and N. Abukhdeir, “Atomistic kinetic Monte Carlo simulations of polycrystalline copper electrodeposition,” Electrochemistry Communications. 2014. link Times cited: 8 A. Kryshtal, S. Bogatyrenko, R. Sukhov, and A. Minenkov, “The kinetics of the formation of a solid solution in an Ag–Pd polycrystalline film system,” Applied Physics A. 2014. link Times cited: 19 T. Treeratanaphitak, M. Pritzker, and N. Abukhdeir, “Kinetic Monte Carlo simulation of electrodeposition using the embedded-atom method,” Electrochimica Acta. 2013. link Times cited: 20 S. Godunov, S. Kiselev, I. Kulikov, and V. Mali, “Numerical and experimental simulation of wave formation during explosion welding,” Proceedings of the Steklov Institute of Mathematics. 2013. link Times cited: 19 J. Zhang, C. Liu, and J. Fan, “Comparison of Cu thin films deposited on Si substrates with different surfaces and temperatures,” Applied Surface Science. 2013. link Times cited: 22 S. Kiselev, “Numerical simulation of wave formation in an oblique impact of plates by the method of molecular dynamics,” Journal of Applied Mechanics and Technical Physics. 2012. link Times cited: 18 J. Zhang, C. Liu, Y. Shu, and J. Fan, “Growth and properties of Cu thin film deposited on Si(0 0 1) substrate: A molecular dynamics simulation study,” Applied Surface Science. 2012. link Times cited: 50 L. Hale, B. M. Wong, J. Zimmerman, and X. Zhou, “Atomistic potentials for palladium–silver hydrides,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 27 Abstract: New embedded-atom method potentials for the ternary palladiu… read more Abstract: New embedded-atom method potentials for the ternary palladium–silver–hydrogen system are developed by extending a previously developed palladium–hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties associated with solid solution alloys of palladium–silver. Stable hydrides are produced with properties that smoothly transition across the compositions. Additions of silver to palladium are predicted to alter the properties of the hydrides by decreasing the miscibility gap and increasing the likelihood of hydrogen atoms occupying tetrahedral interstitial sites over octahedral interstitial sites. read less W. Qiong, S. Li, M. Yue, and S. Gong, “First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model,” Chinese Physics B. 2012. link Times cited: 41 Abstract: The diffusion coefficients of several alloying elements (Al,… read more Abstract: The diffusion coefficients of several alloying elements (Al, Mo, Co, Ta, Ru, W, Cr, Re) in Ni are directly calculated using the five-frequency model and the first principles density functional theory. The correlation factors provided by the five-frequency model are explicitly calculated. The calculated diffusion coefficients show their excellent agreement with the available experimental data. Both the diffusion pre-factor (D0) and the activation energy (Q) of impurity diffusion are obtained. The diffusion coefficients above 700 K are sorted in the following order: DAl > DCr > DCo > DTa > DMo > DRu > DW > DRe. It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair (E1). The value of E2−E1 (E2 is the solute diffusion energy) and the correlation factor each also show a positive correlation. The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients. read less M. Mantina, Y. Wang, R. Arroyave, S. Shang, L.-Q. Chen, and Z.-kui Liu, “A first-principles approach to transition states of diffusion,” Journal of Physics: Condensed Matter. 2012. link Times cited: 15 Abstract: We propose a first-principles approach for treating the unst… read more Abstract: We propose a first-principles approach for treating the unstable vibrational mode of transition states in solid-state diffusion. It allows one to determine a number of fundamental quantities associated with the transition state, in particular the enthalpy and entropy of migration and the characteristic vibrational frequency, along with their temperature dependences. Application to pure face centered cubic Al shows good agreement with available experimental measurements and previous theoretical calculations. The procedure is further applied in calculations of the migration properties of Mg, Si and Cu impurities in Al, and the differences among Mg, Si and Cu are discussed. read less S. Kiselev and V. I. Mali, “Numerical and experimental modeling of jet formation during a high-velocity oblique impact of metal plates,” Combustion, Explosion, and Shock Waves. 2012. link Times cited: 32 D. Yong et al., “Atomic mobilities and diffusivities in Al alloys,” Science China-technological Sciences. 2012. link Times cited: 34 Y. Du et al., “Atomic mobilities and diffusivities in Al alloys,” Science China Technological Sciences. 2011. link Times cited: 0 Y. Shim and J. Amar, “Complex behavior in a simple system: Low-temperature Ag/Ag(100) growth revisited,” Physical Review B. 2010. link Times cited: 7 Abstract: The experimentally observed nonmonotonic temperature depende… read more Abstract: The experimentally observed nonmonotonic temperature dependence of the surface roughness in Ag/Ag(100) growth over the temperature range $T=55\char21{}180\text{ }\text{K}$ is examined. In general, we find that the surface roughness depends sensitively on a competition between a variety of low-barrier processes including downward funneling of depositing atoms, island relaxation via edge zipping and edge diffusion, atom attraction, and concerted interlayer diffusion at kinks. The short-range attraction of depositing atoms to microprotrusions also plays a crucial role in determining the surface roughness, especially at low temperature. By taking these processes into account in our simulations, good agreement with experiment is obtained over the entire temperature range. read less M. Mantina, Y. Wang, L.-Q. Chen, Z.-kui Liu, and C. Wolverton, “First principles impurity diffusion coefficients,” Acta Materialia. 2009. link Times cited: 209 G. Wu, G. Lu, C. García-Cervera, and E. Weinan, “Density-gradient-corrected embedded atom method,” Physical Review B. 2009. link Times cited: 9 Abstract: Through detailed comparisons between Embedded Atom Method (E… read more Abstract: Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the violation of the uniform density approximation (UDA) underlying EAM. To remedy the insufficiency of UDA, we propose a gradient-corrected EAM model which introduces gradient corrections to the embedding function in terms of exchange-correlation and kinetic energies. Based on the perturbation theory of "quasiatoms" and density functional theory, the new embedding function captures the essential physics missing in UDA, and paves the way for developing more transferable EAM potentials. With Voter-Chen EAM potential as an example, we show that the gradient corrections can significantly improve the transferability of the potential. read less F. Ma, S. Ma, K. Xu, and P. Chu, “Surface Stability of Platinum Nanoparticles Surrounded by High-Index Facets,” Journal of Physical Chemistry C. 2008. link Times cited: 10 Abstract: We have investigated the thermal stability of surface struct… read more Abstract: We have investigated the thermal stability of surface structures of tetrahexahedral platinum nanoparticles surrounded by high-index facets such as (730), (210), (310), and (520) by molecular dynamic simulation. The instantaneous atomic configurations, mean-squared displacement, radical distribution function, and average energy per atom are studied. At the lower temperature range, that is, 0∼860 K, both surface atoms and interior atoms oscillate around their equilibrium positions slightly and the high-index surface steps at which chemical reactions usually take place are maintained regularly. If the temperature is raised above 860 K, surface diffusion becomes dramatic and those surface steps disappear, though the general shape of the nanoparticles is still retained to a high temperature of 1100 K or so. Based on this study, the improved catalysis of Pt nanoparticles can be maintained only at temperatures lower than 860 K. read less F. Ma, S. L. Ma, K. Xu, and P. Chu, “Activation volume and incipient plastic deformation of uniaxially-loaded gold nanowires at very high strain rates,” Nanotechnology. 2007. link Times cited: 8 Abstract: Uniaxial tensile loading is investigated by the molecular dy… read more Abstract: Uniaxial tensile loading is investigated by the molecular dynamic (MD) method on Au nanowires at ultra-high strain rates. The activation volume is used to comprehensively characterize the incipient plastic deformation during this process. For lower strain rates such as 6.287 × 108 s−1, the moving velocity, V, of the atom planes due to uniaxial loading is two orders of magnitude smaller than the phonon wave propagation speed, V0, and the coherence between atoms is always maintained with a larger activation volume. In this case, plastic deformation is initiated mainly by collective atomic slipping, and thus only lower flow stress is needed. On the other hand, for higher strain rates such as 6.287 × 1010 s−1, V is elevated to the same magnitude as V0, the atom coherence is broken, their individual behavior is dominated by extraordinarily small activation volume, and atom diffusion becomes the main mechanism for plastic deformation. As a result, the yield strength is improved substantially. A higher temperature may weaken this strain-rate-dependent mechanical behavior because of the enhanced atom activity. read less F. Ma and K. Xu, “Size-dependent structural phase transition of face-centered-cubic metal nanowires,” Journal of Materials Research. 2007. link Times cited: 5 Abstract: Taking Au as an example, we have investigated the epitaxial … read more Abstract: Taking Au as an example, we have investigated the epitaxial bain paths of 〈001〉 oriented face-centered-cubic metal nanowires. It demonstrates that there are one stable and one metastable phase, having the lattice constant ratio c/a of about 0.6 and 1.0, respectively. Even without any external stimuli, the surface-tension-induced intrinsic stress in the interior may drive the nanowires to phase transform spontaneously for surface-energy minimization. However, this structural transition depends on the feature sizes of the nanowires. Specifically, only when the cross-section areas are reduced to 4.147 nm^2 or so can the surface energy and the intrinsic stress satisfy the thermodynamic and kinetic conditions simultaneously. read less H. Yildirim, A. Kara, S. Durukanoğlu, and T. Rahman, “Calculated pre-exponential factors and energetics for adatom hopping on terraces and steps of Cu(1 0 0) and Cu(1 1 0),” Surface Science. 2005. link Times cited: 37 A. Hasmy, P. Serena, and E. A. M. Dagger, “Molecular Dynamics Simulations for Metallic Nanosystems,” Molecular Simulation. 2003. link Times cited: 1 Abstract: Nanotechnology is a crucial field for future scientific deve… read more Abstract: Nanotechnology is a crucial field for future scientific development where many different disciplines meet. Computational modelization of nanometer-sized structures is a key issue in this development because (i) it allows a considerable saving of resources and costly experimental setups intended to fabricate nanometric test devices and (ii) nowadays the study of nanometric sized systems is feasible with thoroughly designed computational codes and relatively low cost computational resources. This article describes how molecular dynamics simulations, in combination with potentials obtained in the framework of the embedded atom method, are able to describe the properties of two systems of interest for the development of future nanoelectronic devices: metallic nanowires and metallic nanofilms. Our results show that nanowire stretching results in a series of well-defined geometric structures (shells) and that thin films experiment a crystallographic phase transition for a decreasing number of layers. In both cases, good agreement with experiments is found. read less P. Keblinski, D. Wolf, S. Phillpot, and H. Gleiter, “Self-diffusion in high-angle fcc metal grain boundaries by molecular dynamics simulation,” Philosophical Magazine. 1999. link Times cited: 98 Abstract: Recent molecular dynamics simulations of high-energy high-an… read more Abstract: Recent molecular dynamics simulations of high-energy high-angle twist grain boundaries (GBs) in Si revealed a universal liquid-like high-temperature structure which, at lower temperatures, undergoes a reversible structural and dynamical transition from a confined liquid to a solid; low-energy boundaries, by contrast, were found to remain solid all the way up to the melting point. Here we demonstrate for the case of palladium that fcc metal GBs behave in much the same manner. Remarkably, at high temperatures the few representative high-energy high-angle (tilt or twist) boundaries examined here exhibit the same, rather low self-diffusion activation energy and an isotropic liquid-like diffusion mechanism that is independent of the boundary misorientation. These observations are in qualitative agreement with recent GB self- and impurity-diffusion experiments by Budke et al. on Cu. Our simulations demonstrate that the decrease in the activation energy at elevated temperatures is caused by a structural... read less R. Stumpf and C. Tracy, “REDUCED OXYGEN DIFFUSION THROUGH BERYLLIUM DOPED PLATINUM ELECTRODES,” Applied Physics Letters. 1999. link Times cited: 16 Abstract: Using first principles electronic structure calculations we … read more Abstract: Using first principles electronic structure calculations we screen nine elements for their potential to retard oxygen diffusion through polycrystalline Pt (p-Pt) films. We determine that O diffuses preferentially as interstitial along Pt grain boundaries (GBs). The calculated barriers are compatible with experimental estimates. We find that Be controls O diffusion through p-Pt. Beryllium segregates to Pt GBs at interstitial (i) and substitutional (s) sites. i-Be is slightly less mobile than O and it repels O, thus stuffing the GB. s-Be has a high diffusion barrier and it forms strong bonds to O, trapping O in the GB. Experiments confirm our theoretical predictions. read less S. S. Pohlong and P. N. Ram, “Analytic embedded atom method potentials for face-centered cubic metals,” Journal of Materials Research. 1998. link Times cited: 15 Abstract: The universal form of embedding function suggested by Banerj… read more Abstract: The universal form of embedding function suggested by Banerjea and Smith together with a pair-potential of the Morse form are used to obtain embedded atom method (EAM) potentials for fcc metals: Cu, Ag, Au, Ni, Pd, and Pt. The potential parameters are determined by fitting to the Cauchy pressure ( C _12 − C _44)/2, shear constant G _V = ( C _11 − C _12 + 3 C _44)/5, and C _44, the cohesive energy and the vacancy formation energy. The obtained parameters are utilized to calculate the unrelaxed divacancy binding energy and the unrelaxed surface energies of three low-index planes. The calculated quantities are in reasonable agreement with the experimental values except perhaps the divacancy energy in a few cases. In a further application, lattice dynamics of these metals are discussed using the present EAM potentials. On comparison with experimental phonons, the agreement is good for Cu, Ag, and Ni, while in the other three metals, Au, Pd, and Pt, the agreement is not so good. The phonon spectra are in reasonable agreement with the earlier calculations. The frequency spectrum and the mean square displacement of an atom in Cu are in agreement with the experiment and other calculated results. read less R. C. Nelson, T. Einstein, S. Khare, and P. Rous, “Energies of steps, kinks, and defects on Ag?100? and Ag?111? using the embedded atom method, and some consequences,” Surface Science. 1993. link Times cited: 71 M. Daw, S. Foiles, and M. Baskes, “The embedded-atom method: a review of theory and applications,” Materials Science Reports. 1993. link Times cited: 1221 B. Rice, C. Murthy, and B. Garrett, “Effects of surface structure and of embedded-atom pair functionals on adatom diffusion on fcc metallic surfaces,” Surface Science. 1992. link Times cited: 4 C. L. Cleveland and U. Landman, “The energetics and structure of nickel clusters: Size dependence,” Journal of Chemical Physics. 1991. link Times cited: 297 Abstract: The energetics of nickel clusters over a broad size range ar… read more Abstract: The energetics of nickel clusters over a broad size range are explored within the context of the many‐body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard‐Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks’ decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face‐centered‐cubic (fcc) polyhedra: the onset of optimally stable single‐crystal nickel clusters is estimated to occur at 17 000 at... read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_169076431435_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000
DOI	10.25950/64e45892 https://doi.org/10.25950/64e45892 https://commons.datacite.org/doi.org/10.25950/64e45892
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 4.59626e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Pd

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Pd

Cubic Crystal Basic Properties Table

Species: Pd

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Pd v004	view	2417
Cohesive energy versus lattice constant curve for diamond Pd v004	view	2298
Cohesive energy versus lattice constant curve for fcc Pd v004	view	2356
Cohesive energy versus lattice constant curve for sc Pd v004	view	2282

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Pd at zero temperature v006	view	1663
Elastic constants for fcc Pd at zero temperature v006	view	2111
Elastic constants for sc Pd at zero temperature v006	view	5982

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Pd at zero temperature v004		view	1273

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Pd in AFLOW crystal prototype A_cF4_225_a v002		view	59666

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Pd v007	view	1983
Equilibrium zero-temperature lattice constant for diamond Pd v007	view	2911
Equilibrium zero-temperature lattice constant for fcc Pd v007	view	1887
Equilibrium zero-temperature lattice constant for sc Pd v007	view	2111

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Pd v005		view	16045

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Pd at 293.15 K under a pressure of 0 MPa v002		view	497969

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Pd v004		view	50863

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Pd v002		view	5510361

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in fcc Pd v004		view	23800

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for fcc Pd		view	304936

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for fcc Pd		view	1298445

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond Pd at zero temperature v001	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Test	Error Categories	Link to Error page
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Pd v000	other	view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Pd v000	other	view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Pd v000	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Pd v000	other	view

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kimspec.edn
pdu6.eam

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EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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