Finnis-Sinclair potential  (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v005

Mikhail I. Mendelev; Mark Asta; J. J. Hoyt; MJ Rahman

doi:10.25950/fbec42d2

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EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005

Interatomic potential for Aluminum (Al), Magnesium (Mg).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v005
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.	The potential was developed to study solidification in Al-rich Al-Mg alloys. Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid–liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid–liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al–Mg phase diagram.
Species The supported atomic species.	Al, Mg
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://www.ctcms.nist.gov/potentials/Al.html

Contributor	Mikhail I. Mendelev
Maintainer	Mikhail I. Mendelev
Developer	Mikhail I. Mendelev Mark Asta J. J. Hoyt MJ Rahman
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mendelev MI, Asta M, Rahman MJ, Hoyt JJ. Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys. Philosophical Magazine. 2009;89(34-36):3269–85. doi:10.1080/14786430903260727 — (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] Mendelev MI, Asta M, Hoyt JJ, Rahman MJ. Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009) v005. OpenKIM; 2018. doi:10.25950/fbec42d2 [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. 122 Citations (104 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 . L. Zhang, Y. Shibuta, X. Huang, C. Lu, and M. Liu, “Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: From interatomic potential perspective,” Computational Materials Science. 2019. link Times cited: 39 L. Huber, R. Hadian, B. Grabowski, and J. Neugebauer, “A machine learning approach to model solute grain boundary segregation,” npj Computational Materials. 2018. link Times cited: 83 H. Zhang, X. Wang, J.-R. Zhang, H.-B. Yu, and J. Douglas, “Approach to hyperuniformity in a metallic glass-forming material exhibiting a fragile to strong glass transition,” The European Physical Journal. E, Soft Matter. 2023. link Times cited: 2 Y. Mahmood, M. Alghalayini, E. Martínez, C. Paredis, and F. Abdeljawad, “Atomistic and machine learning studies of solute segregation in metastable grain boundaries,” Scientific Reports. 2022. link Times cited: 9 T. P. Matson and C. Schuh, “Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation,” Nanomaterials. 2021. link Times cited: 7 Abstract: Grain boundary solute segregation is becoming increasingly c… read more Abstract: Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential. read less S. Pal, K. V. Reddy, T. Yu, J. Xiao, and C. Deng, “The spectrum of atomic excess free volume in grain boundaries,” Journal of Materials Science. 2021. link Times cited: 7 L. E. Kar’kina, I. N. Kar’kin, and Y. Gornostyrev, “Effect of Alloying Element Segregations on the Grain Boundary Sliding in Al–Mg and Al–Ni Alloy Bicrystals: Atomistic Modeling,” Physics of Metals and Metallography. 2020. link Times cited: 5 R. K. Koju and Y. Mishin, “Atomistic Study of Grain-Boundary Segregation and Grain-Boundary Diffusion in Al-Mg Alloys,” EngRN: Metals & Alloys (Topic). 2020. link Times cited: 60 Abstract: Mg grain boundary (GB) segregation and GB diffusion can impa… read more Abstract: Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures, Mg atoms segregated to a tilt GB form clusters with highly anisotropic shapes. Mg diffuses in Al GBs slower than Al itself, and both components diffuse slowly in comparison with Al GB self-diffusion. Thus, Mg segregation significantly reduces the rate of mass transport along GBs in Al-Mg alloys. The reduced atomic mobility can be responsible for the improved stability of the microstructure at elevated temperatures. read less H. Zhao et al., “Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy.,” Physical review letters. 2020. link Times cited: 23 Abstract: The boundary between two crystal grains can decompose into a… read more Abstract: The boundary between two crystal grains can decompose into arrays of facets with distinct crystallographic character. Faceting occurs to minimize the system's free energy, i.e., when the total interfacial energy of all facets is below that of the topologically shortest interface plane. In a model Al-Zn-Mg-Cu alloy, we show that faceting occurs at investigated grain boundaries and that the local chemistry is strongly correlated with the facet character. The self-consistent coevolution of facet structure and chemistry leads to the formation of periodic segregation patterns of 5-10 nm, or to preferential precipitation. This study shows that segregation-faceting interplay is not limited to bicrystals but exists in bulk engineering Al alloys and hence affects their performance. read less L. Karkina, I. Karkin, A. Kuznetsov, and Y. Gornostyrev, “Alloying Element Segregation and Grain Boundary Reconstruction, Atomistic Modeling.” 2019. link Times cited: 8 Abstract: Grain boundary (GB) segregation is an important phenomenon t… read more Abstract: Grain boundary (GB) segregation is an important phenomenon that affects many physical properties, as well as microstructure of polycrystals. The segregation of solute atoms on GBs and its effect on GB structure in Al were investigated using two approaches: First principles total energy calculations and the finite temperature large-scale atomistic modeling within hybrid MD/MC approach comprising molecular dynamics and Monte Carlo simulations. We show that the character of chemical bonding is essential in the solute–GB interaction, and that formation of directed quasi-covalent bonds between Si and Zn solutes and neighboring Al atoms causes a significant reconstruction of the GB structure involving a GB shear-migration coupling. For the solutes that are acceptors of electrons in the Al matrix and have a bigger atomic size (such as Mg), the preferred position is determined by the presence of extra volume at the GB and/or reduced number of the nearest neighbors; in this case, the symmetric GB keeps its structure. By using MD/MC approach, we found that GBs undergo significant structural reconstruction during segregation, which can involve the formation of singleor double-layer segregations, GB splitting, and coupled shear-migration, depending on the details of interatomic interactions. read less S. Hocker, H. Lipp, and S. Schmauder, “Precipitation, planar defects and dislocations in alloys: Simulations on Ni3Si and Ni3Al precipitates,” The European Physical Journal Special Topics. 2019. link Times cited: 5 A. Kazemi and S. Yang, “Atomistic Study of the Effect of Magnesium Dopants on the Strength of Nanocrystalline Aluminum,” JOM. 2019. link Times cited: 37 C. Tang, J. Yi, W. Xu, and M. Ferry, “Temperature rise in shear bands in a simulated metallic glass,” Physical Review B. 2018. link Times cited: 7 Abstract: Temperature rise ($\mathrm{\ensuremath{\Delta}}T$) associate… read more Abstract: Temperature rise ($\mathrm{\ensuremath{\Delta}}T$) associated with shear banding of metallic glasses is of great importance for their performance. However, experimental measurement of $\mathrm{\ensuremath{\Delta}}T$ is difficult due to temporal and spatial localization of shear bands and, as a result, our understanding of the mechanism of $\mathrm{\ensuremath{\Delta}}T$ is limited. Here, based on molecular dynamics simulations, we observe a spectrum of $\mathrm{\ensuremath{\Delta}}T$, which depends on both sample size and strain rate, in the shear bands of CuZr metallic glass under tension. More importantly, we find that the maximum sliding velocity of the shear bands correlates linearly with the corresponding $\mathrm{\ensuremath{\Delta}}T$, ranging from $\ensuremath{\sim}25$ K up to near the melting point for the samples studied. Taking heat diffusion into account, we expect $\mathrm{\ensuremath{\Delta}}T$ to be lower than 25 K for the lower end of sliding velocity. At high temperature, shear band bifurcation and/or multiplication can occur as a negative feedback mechanism that prevents temperature rising well above the melting point. read less P. D. Yang Sun et al., “Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy,” EngRN: Metals & Alloys (Topic). 2018. link Times cited: 9 Abstract: The effect of dopants on the metallic glass forming ability … read more Abstract: The effect of dopants on the metallic glass forming ability is usually considered based on analysis of changes in the liquid structure or thermodynamics. What is missing in such considerations is an analysis of how a dopant changes the properties of the crystal phases which can form instead of the glass. In order to illuminate this aspect we performed molecular dynamics simulations to study the effects of Mg and Sm dopants on the crystal nucleation in Al. The simulation data were found to be consistent with the experimental observations that addition of Mg to Al does not lead to vitrification but addition of only 8% Sm does. The significant effect of Sm doping was related to the intolerance of Al to this dopant. This leads to increase in the solid-liquid interfacial free energy, and therefore, to increase in the nucleation barrier and to dramatic decrease in the nucleation rate. The intolerance mechanism also significantly affects the growth kinetics. read less L. E. Kar’kina, I. N. Kar’kin, A. R. Kuznetsov, and Y. Gornostyrev, “Grain-Boundary Shear-Migration Coupling in Al Bicrystals. Atomistic Modeling,” Physics of the Solid State. 2018. link Times cited: 16 G. Anciaux, T. Junge, M. Hodapp, J. Cho, J. Molinari, and W. Curtin, “The Coupled Atomistic/Discrete-Dislocation method in 3d part I: Concept and algorithms,” Journal of the Mechanics and Physics of Solids. 2018. link Times cited: 38 T. Zhang, W.-xian Wang, J. Zhou, X. Cao, R. Xie, and Y. Wei, “Molecular Dynamics Simulations and Experimental Investigations of Atomic Diffusion Behavior at Bonding Interface in an Explosively Welded Al/Mg Alloy Composite Plate,” Acta Metallurgica Sinica (English Letters). 2017. link Times cited: 23 A. Zinovev, M. G. Bapanina, R. Babicheva, N. Enikeev, S. Dmitriev, and K. Zhou, “Deformation of nanocrystalline binary aluminum alloys with segregation of Mg, Co and Ti at grain boundaries,” Physics of Metals and Metallography. 2017. link Times cited: 6 G. Zu and S. Groh, “Effect of segregated alloying element on the intrinsic fracture behavior of Mg,” Theoretical and Applied Fracture Mechanics. 2016. link Times cited: 3 M. Bahramyan, R. T. Mousavian, and D. Brabazon, “Molecular dynamic simulation of edge dislocation-void interaction in pure Al and Al-Mg alloy,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2016. link Times cited: 14 P. Li, Z. Liu, and Z. P. Zhang, “The initial stage of surface modification of magnesium alloys by high intensity pulse ions beam,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2016. link Times cited: 2 R. Babicheva et al., “Elastic moduli of nanocrystalline binary Al alloys with Fe, Co, Ti, Mg and Pb alloying elements,” Philosophical Magazine. 2016. link Times cited: 13 Abstract: The paper studies the elastic moduli of nanocrystalline (NC)… read more Abstract: The paper studies the elastic moduli of nanocrystalline (NC) Al and NC binary Al–X alloys (X is Fe, Co, Ti, Mg or Pb) by using molecular dynamics simulations. X atoms in the alloys are either segregated to grain boundaries (GBs) or distributed randomly as in disordered solid solution. At 0 K, the rigidity of the alloys increases with decrease in atomic radii of the alloying elements. An addition of Fe, Co or Ti to the NC Al leads to increase in the Young’s E and shear μ moduli, while an alloying with Pb decreases them. The elastic moduli of the alloys depend on a distribution of the alloying elements. The alloys with the random distribution of Fe or Ti demonstrate larger E and μ than those for the corresponding alloys with GB segregations, while the rigidity of the Al–Co alloy is higher for the case of the GB segregations. The moduli E and μ for polycrystalline aggregates of Al and Al–X alloys with randomly distributed X atoms are estimated based on the elastic constants of corresponding single-crystals according to the Voigt-Reuss-Hill approximation, which neglects the contribution of GBs to the rigidity. The results show that GBs in NC materials noticeably reduce their rigidity. Furthermore, the temperature dependence of μ for the NC Al–X alloys is analyzed. Only the Al–Co alloy with GB segregations shows the decrease in μ to the lowest extent in the temperature range of 0–600 K in comparison with the NC pure Al. read less M. J. Rahman, H. Zurob, and J. Hoyt, “Molecular Dynamics Study of Solute Pinning Effects on Grain Boundary Migration in the Aluminum Magnesium Alloy System,” Metallurgical and Materials Transactions A. 2016. link Times cited: 22 H. Song and J. Hoyt, “An atomistic simulation study of the crystallographic orientation relationships during the austenite to ferrite transformation in pure Fe,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 21 Abstract: Molecular dynamics (MD) simulations on a model of pure Fe ha… read more Abstract: Molecular dynamics (MD) simulations on a model of pure Fe have been used in the investigation of solid-state nucleation of a body-centered-cubic (BCC) phase from a polycrystalline face-centered-cubic (FCC) matrix. A neighbor vector analysis (NVA) method has been introduced and it is shown how the NVA can be used to determine the misorientation of grain or interphase boundaries. In particular, the NVA was utilized to identify the orientation relationships (ORs) of several BCC nuclei and three special ORs were tested, namely the Kurdjumov-Sachs (KS), Nishiyama–Wassermann (NW) and Pitsch (P). From several quasi-2D simulations, it was found that all stable nuclei at grain boundaries formed at least one orientation relationship with the parent grains that was consistent with either the KS or NW relationship. Several initial MD simulation cells, which prohibited the formation of special ORs, were also examined and in these simulations no nucleation was observed after long run times. In addition, the {1 1 1}γ//{1 1 0}α ?> orientation was detected in all mobile phase boundaries. Consistent with experimental findings, these observations demonstrate the importance of this high coherency atomic plane during both the nucleation and growth process. The nucleation and phase boundary characteristics identified here may provide important insights into the nucleation rate and grain orientation of more general solid state nucleation processes. read less M. Kramer, M. Mendelev, and M. Asta, “Structure of liquid Al and Al67Mg33 alloy: comparison between experiment and simulation,” Philosophical Magazine. 2014. link Times cited: 9 Abstract: We report data on the structure of liquid Al and an Al67Mg33… read more Abstract: We report data on the structure of liquid Al and an Al67Mg33 alloy obtained from state-of-the-art X-ray diffraction experiments and ab initio molecular dynamics (AIMD) simulations. To facilitate a direct comparison between these data, we develop a method to elongate the AIMD pair correlation function in order to obtain reliable AIMD structure factors. The comparison reveals an appreciable level of discrepancy between experimental and AIMD liquid structures, with the latter being consistently more ordered than the former at the same temperature. The discrepancy noted in this study is estimated to have significant implications for simulation-based calculations of liquid transport properties and solid–liquid interface kinetic properties. read less L. Shen, “Molecular dynamics study of Al solute-dislocation interactions in Mg alloys,” Interaction and multiscale mechanics. 2013. link Times cited: 7 Abstract: In this study, atomistic simulations are performed to study … read more Abstract: In this study, atomistic simulations are performed to study the effect of Al solute on the behaviour of edge dislocation in Mg alloys. After the dissociation of an Mg basal edge dislocation into two Shockley partials using molecular mechanics, the interaction between the dislocation and Al solute at different temperatures is studied using molecular dynamics. It appears from the simulations that the critical shear stress increases with the Al solute concentration. Comparing with the solute effect at T = 0 K, however, the critical shear stress at a finite temperature is lower since the kinetic energy of the atoms can help the dislocation conquer the energy barriers created by the Al atoms. The velocity of the edge dislocation decreases as the Al concentration increases when the external shear stress is relatively small regardless of temperature. The Al concentration effect on the dislocation velocity is not significant at very high shear stress level when the solute concentration is below 4.0 at%. Drag coefficient B increases with the Al concentration when the stress to temperature ratio is below 0.3 MPa/K, although the effect is more significant at low temperatures. read less J. Hoyt and A. A. Potter, “A Molecular Dynamics Simulation Study of the Cavitation Pressure in Liquid Al,” Metallurgical and Materials Transactions A. 2012. link Times cited: 15 S. Yan, “Multiscale study of the properties of hybrid laser-welded Al-Mg-Si alloy joints.” 2019. link Times cited: 3 Abstract: ............................................................… read more Abstract: ................................................................................................................................... VI read less D. Sun, “Proliferation of Twinning in Metals: Application to Magnesium Alloys.” 2018. link Times cited: 2 Abstract: In the search for new alloys with a great strength-to-weight… read more Abstract: In the search for new alloys with a great strength-to-weight ratio, magnesium has emerged at the forefront. With a strength rivaling that of steel and aluminum alloys --- materials which are deployed widely in real world applications today --- but only a fraction of the density, magnesium holds great promise in a variety of next-generation applications. Unfortunately, the widespread adoption of magnesium is hindered by the fact that it fails in a brittle fashion, which is undesirable when it comes to plastic deformation mechanisms. Consequently, one must design magnesium alloys to navigate around this shortcoming and fail in a more ductile fashion. However, such designs are not possible without a thorough understanding of the underlying mechanisms of deformation in magnesium, which is somewhat contested at the moment. In addition to slip, which is one of the dominant mechanisms in metallic alloys, a mechanism known as twinning is also present, especially in hexagonal close-packed (HCP) materials such as magnesium. Twinning involves the reorientation of the material lattice about a planar discontinuity and has been shown as one of the preferred mechanisms by which magnesium accommodates out-of-plane deformation. Unfortunately, twinning is not particularly well-understood in magnesium, and needs to be addressed before progress can be made in materials design. In particular, though two specific modes of twinning have been acknowledged, various works in the literature have identified a host of additional modes, many of which have been cast aside as "anomalous" observations. To this end, we introduce a new framework for predicting the modes by which a material can twin, for any given material. Focusing on magnesium, we begin our investigation by introducing a kinematic framework that predicts novel twin configurations, cataloging these twins modes by their planar normal and twinning shear. We then subject the predicted twin modes to a series of atomistic simulations, primarily in molecular statics but with supplementary calculations using density functional theory, giving us insight on both the energy of the twin interface and barriers to formation. We then perform a stress analysis and identify the twin modes which are most likely to be activated, thus finding the ones most likely to affect the yield surface of magnesium. Over the course of our investigation, we show that many different modes actually participate on the yield surface of magnesium; the two classical modes which are accepted by the community are confirmed, but many additional modes --- some of which are close to modes which have been previously regarded as anomalies --- are also observed. We also perform some extensional work, showing the flexibility of our framework in predicting twins in other materials and in other environments and highlighting the complicated nature of twinning, especially in HCP materials. read less T. Junge, “Modelling Plasticity in Nanoscale Contact.” 2014. link Times cited: 6 Abstract: The problem of mechanical contact is a truly multiscale one.… read more Abstract: The problem of mechanical contact is a truly multiscale one. Atomistic effects that violate continuum theory dominate the deformations of contacting asperities, while the interactions between distant asperities occur through long-range elasticity. This thesis concentrates on the numerical modelling of nanoscale frictional contact between crystalline metals by using both single-scale atomistic methods and improving concurrent multiscale methods. A novel approach to quantify frictional work and the energy associated with plastic activity in \md simulations is presented. In combination with a statistical criterion to determine the significance of simulation box size, microstructure and sliding rate effects on the frictional quantities such as the friction coefficient and stored plastic energies, the method is used in a large parametric molecular dynamics study of single-asperity nanoscratch on monocrystalline and polycrystalline aluminium substrates. Some fundamental differences in the friction mechanisms between monocrystalline and polycrystalline substrates are presented. The study shows the limitations of single-scale modelling and highlights the importance of developing appropriate multiscale methods for nanoscale plasticity. One such method is the Coupled Atomistics and Discrete Dislocations (CADD), which previously only existed for two-dimensional problems. A three-dimensional version of the CADD method is presented theoretically as well as a detailed practical road map for its efficient implementation. The foundations of three-dimensional CADD are presented using practical test cases. CADD avoids ghost forces at the coupling interfaces through displacement-coupling. I reveal that such displacement-coupling methods generally exhibit an inherent dynamic instability which makes them particularly ill suited for finite temperature calculations, despite their wide use. The instability is analysed in detail. Multiple remedies to manage it are discussed and a fundamental solution to the underlying problem is presented in the form of a new coupling method. read less M. E. Ayoubi, A. Khmich, A. Samiri, and A. Hasnaoui, “Investigating medium range order in Mg-Al binary metallic glasses: Molecular dynamics approach,” Journal of Non-Crystalline Solids. 2023. link Times cited: 0 Z. Zhang and C. Deng, “Hydrostatic pressure-induced transition in grain boundary segregation tendency in nanocrystalline metals,” Scripta Materialia. 2023. link Times cited: 0 L. Han et al., “Revealing the key structural characteristics governing the glass forming ability in Ca50Mg50-xZnx alloys,” Journal of Non-Crystalline Solids. 2023. link Times cited: 0 A. Moitra, “Twin-boundary and precipitate interaction in Mg–Al alloy: an MD study,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: Strengthening of Mg-alloys by precipitation is much less eff… read more Abstract: Strengthening of Mg-alloys by precipitation is much less efficient than in other metallic alloys (e.g. Al) as the Mg17Al12 precipitates grow as thin plate or lozenge shaped or long rod shape parallel to the basal plane. Recently atomistic simulations reveal that the dislocation-precipitate interaction is very week to claim for the precipitation hardening mechanism. However, the interaction of twin-boundary with the Mg17Al12 precipitate remains unexplored using atomistic simulation. In the present study we focus on the twin-boundary/precipitate interaction at different temperatures, precipitate sizes and varied applied loads, carried out using classical molecular dynamics methodology. In particular, the activation energies necessary to overcome various precipitates are determined as a function of the temperature, precipitate size and applied load. The velocity profile of the twin is calibrated with these different external conditions. An attractive nature of interaction has been observed while the twin-boundary comes closer to the precipitate and a network of dislocations are observed when the twin-boundary bypass the precipitate, as manifested through our atomistic microstructures. These results provide valuable information about the precipitate hardening mechanisms and suggested new avenues to improve the mechanical properties of Mg–Al alloys. read less Z. Ma and Z. Pan, “Efficient machine learning of solute segregation energy based on physics-informed features,” Scientific Reports. 2023. link Times cited: 0 Z. Zhang and C. Deng, “Solid solution softening in single crystalline metal nanowires studied by atomistic simulations,” Physical Review Materials. 2023. link Times cited: 0 M. Abu-Shams and Q. Altwarah, “Deformation characteristics and dislocation quantification of aluminum-magnesium alloy with different 〈0 0 1〉 tilt grain boundaries using MD simulation,” Materials Today: Proceedings. 2023. link Times cited: 0 N. Tuchinda and C. Schuh, “Triple junction solute segregation in Al-based polycrystals,” Physical Review Materials. 2023. link Times cited: 3 M. Trybula, A. Żydek, P. Korzhavyi, and J. Wojewoda-Budka, “Structure and Behavior of Oxide-Coated Aluminum in Contact with Acidic and Alkaline Aqueous Solutions─A Reactive Molecular Dynamics Simulation Study,” The Journal of Physical Chemistry C. 2023. link Times cited: 1 C. Hu, S. Berbenni, D. Medlin, and R. Dingreville, “Discontinuous segregation patterning across disconnections,” Acta Materialia. 2023. link Times cited: 3 B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 N. Ma et al., “Unraveling the enhanced stability and strength of Al Σ9 (221)[$ 1\bar10 $] symmetric tilt grain boundary with Mg segregation,” Journal of Materials Science. 2022. link Times cited: 3 D. Choudhuri, B. Majumdar, and H. Wilkinson, “Investigation of in-liquid ordering mediated transformations in Al-Sc via ab initio molecular dynamics and unsupervised learning,” Physical Review Materials. 2022. link Times cited: 0 L. E. Kar’kina, I. N. Kar’kin, and Y. Gornostyrev, “The Formation of Segregations and Nanofaceting of Asymmetric Special Grain Boundaries in Al,” Physics of Metals and Metallography. 2022. link Times cited: 0 M. E. Fernandez, R. Dingreville, and D. Spearot, “Statistical perspective on embrittling potency for intergranular fracture,” Physical Review Materials. 2022. link Times cited: 3 L. Meng and X. Yao, “Atomic Order Evolution on the Length Scale in Metallic Glasses,” Materials Today Communications. 2022. link Times cited: 0 W. Ye, M. Misra, P. Menezes, and L. Mushongera, “Influence of Grain Boundary Character on Dopants Segregation in Nanocrystalline Aluminum,” Metals and Materials International. 2022. link Times cited: 4 A. Prakash et al., “Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys,” Metallurgical and Materials Transactions A. 2022. link Times cited: 4 X. Lv, X.-Y. Li, and H.-B. Liu, “Coherent-interface-induced second hardening deformation of Al-Mg-Al nanolayers by molecular dynamics simulations.,” Physical chemistry chemical physics : PCCP. 2022. link Times cited: 0 Abstract: Thermal diffusion plays an important role in the determinati… read more Abstract: Thermal diffusion plays an important role in the determination of the structures and properties of interfaces and nanolayers. Here we report results from molecular dynamics simulations of the tensile behavior of Al-Mg-Al nanolayers with their Al/Mg interfaces being joined by the thermal diffusion of atoms. We find that a different deformation mechanism applies in each case: low thermal diffusion temperatures (300 ≤ T1 < 664 K) and high thermal diffusion temperatures (664 ≤ T1 ≤ 846 K). The formation of coherent Al/Mg interfaces in the case of high T1 induces the second hardening deformation of Al-Mg-Al nanolayers before the stress reaching the tensile strength, significantly enhancing the tensile properties of Al-Mg-Al nanolayers in comparison to the case of low T1. This difference would provide guidance on the improvement of the mechanical properties of Al-Mg layered systems. read less H. Xue, T. Cui, H. Guo, R. Chu, C.-xiang Zhang, and J. Luo, “A molecular dynamics study on the cyclic plastic deformation mechanism of Al–Mg alloys,” Journal of Applied Physics. 2022. link Times cited: 1 X. Lv and X.-Y. Li, “Melting at Mg/Al interface in Mg–Al–Mg nanolayer by molecular dynamics simulations,” Nanotechnology. 2021. link Times cited: 0 Abstract: The melting at the magnesium/aluminum (Mg/Al) interface is a… read more Abstract: The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg–Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg–Al–Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures ( Tm ) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate ( vh ) over the range of vh ≤ 4.0 K ps−1. The distance ( d ) range in which the interface affects the melting of the slabs is predicted to be (−98.2, 89.9) Å at vh→0, if the interface is put at d = 0 and Mg (Al) is located at the left (right) side of the interface. The Tm of the Mg (Al) slab just near the interface (e.g. d=4.0 Å) is predicted to be 926.8 K (926.6 K) at vh→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals. read less Z. Jian et al., “Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations,” Journal of Physics: Condensed Matter. 2021. link Times cited: 8 Abstract: An effective and reliable Finnis–Sinclair (FS) type potentia… read more Abstract: An effective and reliable Finnis–Sinclair (FS) type potential is developed for large-scale molecular dynamics (MD) simulations of plasticity and phase transition of magnesium (Mg) single crystals under high-pressure shock loading. The shock-wave profiles exhibit a split elastic–inelastic wave in the [0001]HCP shock orientation and a three-wave structure in the [10-10]HCP and [-12-10]HCP directions, namely, an elastic precursor, a followed plastic front, and a phase-transition front. The shock Hugoniot of the particle velocity (U p) vs the shock velocity (U s) of Mg single crystals in three shock directions under low shock strength reveals apparent anisotropy, which vanishes with increasing shock strength. For the [0001]HCP shock direction, the amorphization caused by strong atomic strain plays an important role in the phase transition and allows for the phase transition from an isotropic stressed state to the product phase. The reorientation in the shock directions [10-10]HCP and [-12-10]HCP, as the primary plasticity deformation, leads to the compressed hexagonal close-packed (HCP) phase and reduces the phase-transition threshold pressure. The phase-transition pathway in the shock direction [0001]HCP includes a preferential contraction strain along the [0001]HCP direction, a tension along [-12-10]HCP direction, an effective contraction and shear along the [10-10]HCP direction. For the [10-10]HCP and [-12-10]HCP shock directions, the phase-transition pathway consists of two steps: a reorientation and the subsequent transition from the reorientation hexagonal close-packed phase (RHCP) to the body-centered cubic (BCC). The orientation relationships between HCP and BCC are (0001)HCP ⟨-12-10⟩HCP // {110}BCC ⟨001⟩BCC. Due to different slipping directions during the phase transition, three variants of the product phase are observed in the shocked samples, accompanied by three kinds of typical coherent twin-grain boundaries between the variants. The results indicate that the highly concentrated shear stress leads to the crystal lattice instability in the elastic precursor, and the plasticity or the phase transition relaxed the shear stress. read less W. Ye, J. Hohl, M. Misra, Y. Liao, and L. Mushongera, “Grain boundary relaxation in doped nano-grained aluminum,” Materials Today Communications. 2021. link Times cited: 5 N. Tuchinda and C. Schuh, “Grain Size Dependencies of Intergranular Solute Segregation in Nanocrystalline Materials,” Acta Materialia. 2021. link Times cited: 15 W. Ye, P. Kumar, M. Misra, and L. Mushongera, “Local damage in grain boundary stabilized nanocrystalline aluminum,” Materials Letters. 2021. link Times cited: 4 M. Wagih and C. Schuh, “Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra,” Acta Materialia. 2021. link Times cited: 20 W. Zhu, J. Du, and G. Jiang, “Effect of pore shape and porosity on the elastic and fracture properties of nanoporous Mg and Mg17Al12,” Computational Materials Science. 2021. link Times cited: 3 C. M. Andolina, J. G. Wright, N. Das, and W. Saidi, “Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential,” Physical Review Materials. 2021. link Times cited: 14 Abstract: Various industrial/commercial applications use Al-Mg alloys,… read more Abstract: Various industrial/commercial applications use Al-Mg alloys, yet the Mg added to Al materials, to improve strength, is susceptible to surface segregation and oxidation, leaving behind a softer and Al-enriched bulk alloy. To better understand this process and provide a systematic methodology for investigating dopants that can mitigate corrosion, we have developed a robust atomistic deep neural net potential (DNP) using a dataset generated with first-principles density-functional theory (DFT). The potential, validated systematically against DFT values, has been shown to have a high fidelity in calculating different elemental and intermetallic Al-Mg systems' properties. Our calculations predict a linear trend in the formation energy of the Al-Mg alloy and its density as a function of temperature, consistent with experimental literature. Employing the DNP within a hybrid Monte Carlo and molecular dynamics (MC/MD) approach, we predict anisotropic surface segregation for Al-Mg alloys such that (111)(100)(110), with (111) surfaces displaying the lowest segregation enthalpies and Mg enrichment. Furthermore, we model the segregation tendencies by adapting a recently introduced isotherm model for grain boundary segregation. Our results show that this model describes the MC/MD segregation profiles with higher fidelity than the McLean and Fowler-Guggenheim isotherm models. read less A. Rajput and S. Paul, “Effect of soft and hard inclusions in tensile deformation and damage mechanism of Aluminum: A molecular dynamics study,” Journal of Alloys and Compounds. 2021. link Times cited: 14 L.-F. Zhu, J. Janssen, S. Ishibashi, F. Körmann, B. Grabowski, and J. Neugebauer, “A fully automated approach to calculate the melting temperature of elemental crystals,” Computational Materials Science. 2021. link Times cited: 17 X. Liao et al., “Interatomic potentials and defect properties of Fe–Cr–Al alloys,” Journal of Nuclear Materials. 2020. link Times cited: 12 A. Kazemi and S. Yang, “Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys,” Computational Materials Science. 2020. link Times cited: 30 M. Wagih and C. Schuh, “Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions,” Acta Materialia. 2020. link Times cited: 38 M. S. Nitol, S. Adibi, C. Barrett, and J. Wilkerson, “Solid solution softening in dislocation-starved Mg–Al alloys,” Mechanics of Materials. 2020. link Times cited: 15 A. Moitra, “Atomistic simulations of precipitation hardening mechanisms in Mg-Al alloys,” Journal of Physics: Conference Series. 2020. link Times cited: 0 Abstract: Precipitation hardening of Mg-Al alloys primarily comes from… read more Abstract: Precipitation hardening of Mg-Al alloys primarily comes from the interaction of basal dislocations with Mg17Al12 precipitates. Strengthening of Mg-alloys by precipitation is much less efficient than in other metallic alloys (e.g. Al) and this behaviour has been attributed to geometrical efects, as the Mg17Al12 precipitates grow as thin plates/lozenses or long rod shape parallel to the basal plane. In the present study I focus on the dislocation/precipitate interaction in the athermal limit for both edge and screw type basal dislocations, carried out using molecular statics methodology. In particular, the critical resolved shear stress (CRSS) necessary to overcome the precipitates are determined as a function of the precipitate size and compared with predictions of classical continuum models. These results provide valuable information about the precipitate hardening mechanisms and suggested new avenues to improve the mechanical properties of Mg-Al alloys. read less S. Mojumder, M. Mahboob, and M. Motalab, “Atomistic and finite element study of nanoindentation in pure aluminum,” Materials Today Communications. 2020. link Times cited: 10 Y. Liu, H. Yan, and X. Cui, “Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations,” Journal of Electrochemical Energy Conversion and Storage. 2020. link Times cited: 1 Abstract: As a potential energy storage cell, the rechargeable magnesi… read more Abstract: As a potential energy storage cell, the rechargeable magnesium (Mg) battery is limited by poor solid-state diffusion of Mg2+. Hence, the fundamental mechanisms between the electrolyte and the Mg electrode need to be deeply explored. In this work, a doped-Mg electrode/MgCl2 aqueous electrolyte system is constructed to explore the electrolyte structure and transport properties of ions through molecular dynamics simulations. Then, extensive simulations are conducted to study the effect of the doping levels on the electrode/electrolyte interface and ionic diffusivity. According to the number densities of different electrodes (i.e., Mg–Zn, Mg–Al, Mg–Si, and pure Mg), the Mg–Si electrode shows the strongest attraction to the ions in the electrolyte, indicating that the Mg–Si electrode can provide a higher ion storage performance. Moreover, the simulation results also show that the electrode capacitance presents a similar non-monotonic relationship with the increase of potential well depth under different doping ratios. At the doping ratio of 9%, the potential well depth has the strongest impact on the electric double layer (EDL) thickness compared with that of the other two doping ratios. The diffusion coefficient of water molecules weakly depends on the doping ratios and electrode materials. In contrast, the diffusion coefficient of ions varies strongly with the electrode materials, which could change up to 10–30% from its reference value (the diffusion coefficient of the Mg electrode system). This study will potentially provide an understanding of the influences of doped-Mg metal anodes on the structure and transport characteristics of Mg rechargeable batteries. read less D. Kumar, S. Goel, N. Gosvami, and J. Jain, “Towards an improved understanding of plasticity, friction and wear mechanisms in precipitate containing AZ91 Mg alloy,” Materialia. 2020. link Times cited: 8 H. Chabba and D. Dafir, “Compression Behavior of Al-Mg Phases, Molecular Dynamics Simulation,” International Journal of Engineering Research in Africa. 2020. link Times cited: 2 Abstract: Aluminum alloys development always exit in the manufacturing… read more Abstract: Aluminum alloys development always exit in the manufacturing process. Al/Mg alloys have been attracted significant attention because of their excellent mechanical properties. The microstructural evolution and deformation mechanisms are still challenging issues, and it is hard to observe directly by experimental methods. Accordingly, in this paper atomic simulations are performed to investigate the uniaxial compressive behavior of Al/Mg phases; with different ratio of Mg ranging from 31% to 56%. The compression is at the same strain rate (3.1010 s⁻¹), at the same temperature (300K) and pressure, using embedded atom method (EAM) potential to model the interactions and the deformation behavior between Al and Mg.From these simulations, we get the radial distribution function; the stress–strain responses to describe the elastic and plastic behaviors of β-Al3Mg2, ε-Al30Mg23, Al1Mg1 and γ-Al12Mg17 phases with 31, 41, 50 and 56% of Mg added to pure aluminum, respectively. The mechanical properties, such as Young’s modulus, elasticity limit and rupture pressure, are determined and presented. The engineering equation was used to plot the stress-strain curve for each phase.From the results obtained, the chemical composition has a significant effect on the properties of these phases. The stress-strain behavior comprised elastic, yield, strain softening and strain hardening regions that were qualitatively in agreement with previous simulations and experimental results. These stress-strain diagrams obtained show a rapid increase in stress up to a maximum followed by a gradual drop when the specimen fails by ductile fracture. Under compression, the deformation behavior of β-Al3Mg2 and γ-Al12Mg17 phases is slightly similar. From the results, it was found that ε-Al30Mg23 phase are brittle under uniaxial compressive loading and γ-Al12Mg17 phase is very ductile under the same compressive loading.The engineering stress-strain relationship suggests that β-Al3Mg2 and γ-Al12Mg17 phases have high elasticity limit, ability to resist deformation and also have the advantage of being highly malleable. From this simulation, we also find that the mechanical properties under compressive load of ε-Al30Mg23 phase are evidently less than other phases, which makes it the weakest phase. The obtained results were compared with the previous experimental studies, and generally, there is a good correlation.The Al-Mg system was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). read less B. Yu et al., “MD study on topologically close-packed and configuration entropy of Mg40Al60 metallic glasses under rapid solidification,” Journal of Non-Crystalline Solids. 2019. link Times cited: 6 M. Wagih and C. Schuh, “Spectrum of grain boundary segregation energies in a polycrystal,” Acta Materialia. 2019. link Times cited: 74 X. Zhou, L. Wang, and C. Chen, “Improving ductility of nanoporous metallic glasses,” Computational Materials Science. 2019. link Times cited: 15 G. Esteban-Manzanares, A. Ma, I. Papadimitriou, E. Martínez, and J. Llorca, “Basal dislocation/precipitate interactions in Mg–Al alloys: an atomistic investigation,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 19 Abstract: The interaction between edge basal dislocations and β-Mg17Al… read more Abstract: The interaction between edge basal dislocations and β-Mg17Al12 precipitates was studied using atomistic simulations. A strategy was developed to insert a lozenge-shaped Mg17Al12 precipitate with Burgers orientation relationship within the Mg matrix in an atomistic model ensuring that the matrix/precipitate interfaces were close to minimum energy configurations. It was found that the dislocation bypassed the precipitate by the formation of an Orowan loop that entered the precipitate. Within the precipitate, the dislocation was not able to progress further until more dislocations overcome the precipitate and push the initial loop to shear the precipitate along the (110) plane, parallel to the basal plane of Mg. This process was eventually repeated as more dislocations overcome the precipitate and this mechanism of dislocation/precipitate interaction was in agreement with experimental observations. Moreover, the initial resolved shear stress to bypass the precipitate was in agreement with the predictions of the Bacon–Kocks–Scattergood model. read less A. Devaraj et al., “Grain boundary segregation and intermetallic precipitation in coarsening resistant nanocrystalline aluminum alloys,” Acta Materialia. 2019. link Times cited: 76 S. Yan, H. Zhou, B. Xing, S. Zhang, L. Li, and Q. Qin, “Crystal plasticity in fusion zone of a hybrid laser welded Al alloys joint: From nanoscale to macroscale,” Materials & Design. 2018. link Times cited: 13 Z. Li, J. Wang, and W. Liu, “Basal 〈a〉 dislocation-1¯011 contraction twin interactions in magnesium,” Computational Materials Science. 2018. link Times cited: 11 X. Zhou, L. Wang, and C. Chen, “Strengthening mechanisms in nanoporous metallic glasses,” Computational Materials Science. 2018. link Times cited: 28 S. Kumar, “Evolution of nano-porous structure of aluminium-magnesium alloy during multi-axial tensile deformation: Estimation of stress-strain response and dimension-less aspect ratio,” Materials Chemistry and Physics. 2018. link Times cited: 2 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 M. Tang, D. Fan, L. Wang, and S. Luo, “Deformation of metals under dynamic loading: Characterization via atomic-scale orientation mapping,” Computational Materials Science. 2018. link Times cited: 11 S. Kumar and S. Das, “Characterization of mechanical properties and nano-porous structure of Aluminium-Magnesium alloy during multi-axial tensile deformation: An atomistic investigation,” Journal of Alloys and Compounds. 2018. link Times cited: 12 K. Choudhary, A. Biacchi, S. Ghosh, L. Hale, A. Walker, and F. Tavazza, “High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields,” Journal of Physics: Condensed Matter. 2018. link Times cited: 16 Abstract: In this work, we present an open access database for surface… read more Abstract: In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are often designed for a specific application, hence, this database allows the user to understand whether a FF is suitable for investigating particular defect and surface-related material properties. The FF results are compared to density functional theory and experimental data whenever applicable for validation. At present, we have 17 506 surface energies and 1000 vacancy formation energies calculation in our database and the database is still growing. All the data generated, and the computational tools used, are shared publicly at the following websites: www.ctcms.nist.gov/~knc6/periodic.html, https://jarvis.nist.gov and https://github.com/usnistgov/jarvis. Approximations used during the high-throughput calculations are clearly mentioned. Using some of the example cases, we show how our data can be used to directly compare different FFs for a material and to interpret experimental findings such as using Wulff construction for predicting equilibrium shape of nanoparticles. Similarly, the vacancy formation energies data can be useful in understanding diffusion related properties. read less H. Song and J. Hoyt, “A molecular dynamics study of the nucleus interface structure and orientation relationships during the austenite-to-ferrite transformation in pure Fe,” Canadian Metallurgical Quarterly. 2018. link Times cited: 2 Abstract: ABSTRACT Molecular dynamics simulations using an embedded-at… read more Abstract: ABSTRACT Molecular dynamics simulations using an embedded-atom method potential for pure iron (Fe) were performed to investigate the solid-state transformation of a body-centred-cubic phase from a polycrystalline face-centred-cubic matrix. A Kurdjumov–Sachs orientation relationship accompanied with a step-ledge disconnection structure was detected in high mobility phase boundaries of a full 3D classical and barrier-free nucleation specimen. The results imply that interface coherency is an important factor for both nucleation and growth processes, which may significantly affect the transition rate of the austenite–ferrite transformation. read less L. Huber, B. Grabowski, M. Militzer, J. Neugebauer, and J. Rottler, “Ab initio modelling of solute segregation energies to a general grain boundary,” Acta Materialia. 2017. link Times cited: 44 L. Huber, B. Grabowski, M. Militzer, J. Neugebauer, and J. Rottler, “A QM/MM approach for low-symmetry defects in metals,” Computational Materials Science. 2016. link Times cited: 11 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 X. Zhou and C. Chen, “Strengthening and toughening mechanisms of amorphous/amorphous nanolaminates,” International Journal of Plasticity. 2016. link Times cited: 61 R. Babicheva et al., “Effect of grain boundary segregation on the deformation mechanisms and mechanical properties of nanocrystalline binary aluminum alloys,” Computational Materials Science. 2016. link Times cited: 49 H. Song and J. Hoyt, “A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations,” Computational Materials Science. 2016. link Times cited: 29 X. Zhou and C. Chen, “Atomistic investigation of the intrinsic toughening mechanism in metallic glass,” Computational Materials Science. 2016. link Times cited: 11 S. Hocker, M. Hummel, P. Binkele, H. Lipp, and S. Schmauder, “Molecular dynamics simulations of tensile tests of Ni-, Cu-, Mg- and Ti-alloyed aluminium nanopolycrystals,” Computational Materials Science. 2016. link Times cited: 12 B. Lee, S. H. Kim, J. H. Park, H. W. Kim, and J. C. Lee, “Role of Mg in simultaneously improving the strength and ductility of Al–Mg alloys,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2016. link Times cited: 100 L. E. Kar’kina, I. N. Kar’kin, A. R. Kuznetsov, I. Razumov, P. Korzhavyi, and Y. Gornostyrev, “Solute-grain boundary interaction and segregation formation in Al : First principles calculations and molecular dynamics modeling,” Computational Materials Science. 2016. link Times cited: 33 X. Zhou, H. Zhou, X. Li, and C. Chen, “Size effects on tensile and compressive strengths in metallic glass nanowires,” Journal of The Mechanics and Physics of Solids. 2015. link Times cited: 60 S. Kalidindi, J. A. Gomberg, Z. Trautt, and C. Becker, “Application of data science tools to quantify and distinguish between structures and models in molecular dynamics datasets,” Nanotechnology. 2015. link Times cited: 39 Abstract: Structure quantification is key to successful mining and ext… read more Abstract: Structure quantification is key to successful mining and extraction of core materials knowledge from both multiscale simulations as well as multiscale experiments. The main challenge stems from the need to transform the inherently high dimensional representations demanded by the rich hierarchical material structure into useful, high value, low dimensional representations. In this paper, we develop and demonstrate the merits of a data-driven approach for addressing this challenge at the atomic scale. The approach presented here is built on prior successes demonstrated for mesoscale representations of material internal structure, and involves three main steps: (i) digital representation of the material structure, (ii) extraction of a comprehensive set of structure measures using the framework of n-point spatial correlations, and (iii) identification of data-driven low dimensional measures using principal component analyses. These novel protocols, applied on an ensemble of structure datasets output from molecular dynamics (MD) simulations, have successfully classified the datasets based on several model input parameters such as the interatomic potential and the temperature used in the MD simulations. read less P. Li, Y. Zou, and Z. P. Zhang, “Influence of high-intensity pulsed ion beam irradiation energy on magnesium alloy surface modification,” Vacuum. 2015. link Times cited: 7 L. Huber, J. Rottler, and M. Militzer, “Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg,” Acta Materialia. 2014. link Times cited: 45 Y. Sun et al., “‘Crystal Genes’ in Metallic Liquids and Glasses,” Scientific Reports. 2014. link Times cited: 59 M. J. Rahman, H. Zurob, and J. Hoyt, “A comprehensive molecular dynamics study of low-angle grain boundary mobility in a pure aluminum system,” Acta Materialia. 2014. link Times cited: 29 M. Horstemeyer, “Case Study: Conducting a Structural Scale Metal Forming Finite Element Analysis Starting from Electronics Structures Calculations Using ICME Tools.” 2012. link Times cited: 0 C. Wang and C. Wong, “Short-to-medium range order of Al–Mg metallic glasses studied by molecular dynamics simulations,” Journal of Alloys and Compounds. 2011. link Times cited: 37 M. Asta, “Computational Investigations of Solid-Liquid Interfaces.” 2011. link Times cited: 0 Abstract: In a variety of materials synthesis and processing contexts,… read more Abstract: In a variety of materials synthesis and processing contexts, atomistic processes at heterophase interfaces play a critical role governing defect formation, growth morphologies, and microstructure evolution. Accurate knowledge of interfacial structure, free energies, mobilities and segregation coefficients are critical for predictive modeling of microstructure evolution, yet direct experimental measurement of these fundamental interfacial properties remains elusive in many cases. In this project first-principles calculations were combined with molecular-dynamics (MD) and Monte-Carlo (MC) simulations, to investigate the atomic-scale structural and dynamical properties of heterophase interfaces, and the relationship between these properties and the calculated thermodynamic and kinetic parameters that influence the evolution of phase transformation structures at nanometer to micron length scales. The topics investigated in this project were motivated primarily by phenomena associated with solidification processing of metals and alloys, and the main focus of the work was thus on solid-liquid interfaces and high-temperature grain boundaries. Additional efforts involved first-principles calculations of coherent solid-solid heterophase interfaces, where a close collaboration with researchers at the National Center for Electron Microscopy was undertaken to understand the evolution of novel core-shell precipitate microstructures in aluminum alloys. read less L. Shen, G. Proust, and G. Ranzi, “An atomistic study of dislocation-solute interaction in Mg-Al alloys,” IOP Conference Series: Materials Science and Engineering. 2010. link Times cited: 6 Abstract: In this study, atomistic simulations are performed to study … read more Abstract: In this study, atomistic simulations are performed to study the dislocation-Al solute effect on the strength of Mg alloys. At temperature T = 0 K, molecular mechanics simulations are carried out to investigate the effect of Al solute concentration on the Peierls stress of basal plane edge and screw dislocations. It is found that the Peierls stress will increase by at least one order of magnitude when 0.25 at% Al atoms are randomly introduced in the Mg alloys with an edge dislocation. Generally, the Peierls stress will increase with the increase of the Al concentration up to 8 at%. Furthermore, the interaction between the basal plane edge dislocation and Al solute at T = 300 K is studied using molecular dynamics. It appears from the simulations that the critical shear stress increases with the Al solute concentration. Comparing with the solute effect at T = 0 K, however, the critical shear stress at T = 300 K is lower since the kinetic energy of the atoms can help the dislocation conquer the energy barriers created by the Al atoms. read less S. Groh and M. K. Nahhas, “Modeling Dislocation in Binary Magnesium-Based Alloys Using Atomistic Method,” Handbook of Mechanics of Materials. 2019. link Times cited: 1 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 K. Zhang, M. Fan, Y. Liu, J. Schroers, M. Shattuck, and C. O’Hern, “Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses.,” The Journal of chemical physics. 2015. link Times cited: 16 Abstract: When a liquid is cooled well below its melting temperature a… read more Abstract: When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate Rc, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. Rc (or the corresponding critical casting thickness dc) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small Rc < 10(-2) K/s, pure metals and most alloys are typically poor glass-formers with large Rc > 10(10) K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with Rc approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness. read less H. Wang, Y. Zhang, L. Zhang, and H. Wang, “Crystal Structure Prediction of Binary Alloys via Deep Potential,” Frontiers in Chemistry. 2020. link Times cited: 9 Abstract: Predicting crystal structure has been a challenging problem … read more Abstract: Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or genetic algorithm, is needed to conduct crystal structure prediction. In recent years, machine learning-based interatomic potential energy surface models have been proposed, potentially allowing us to perform crystal structure prediction for systems with the accuracy of density functional theory (DFT) and the speed of empirical force fields. In this paper, we employ a previously developed Deep Potential model to predict the intermetallic compound of the aluminum–magnesium system, and find six meta-stable phases with negative or nearly zero formation energy. In particular, Mg12Al8 shows excellent ductility and Mg5Al27 has a high Young's modulus. Based on our benchmark results, we propose a relatively robust structure screening criterion that selects potentially stable structures from the Deep Potential-based convex hull and performs DFT refinement. By using this criterion, the computational cost needed to construct the convex hull with ab initio accuracy can be dramatically reduced. 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 W. Jiang, Y. Zhang, L. Zhang, and H. Wang, “Accurate Deep Potential model for the Al–Cu–Mg alloy in the full concentration space,” arXiv: Materials Science. 2020. link Times cited: 24 Abstract: Combining first-principles accuracy and empirical-potential … read more Abstract: Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES. In this work, we develop an accurate PES model for the Al-Cu-Mg system by employing Deep Potential (DP), a neural network based representation of the PES, and DP Generator (DP-GEN), a concurrent-learning scheme that generates a compact set of ab initio data for training. The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties, including formation energy, equilibrium volume, equation of state, interstitial energy, vacancy and surface formation energy, as well as elastic moduli. Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration. read less J.-yu Zhai, X. Song, A. Xu, Y.-gang Chen, and Q. Han, “Dislocation Damping and Defect Friction Damping in Magnesium: Molecular Dynamics Study,” Metals and Materials International. 2019. link Times cited: 7 S. Kavousi, B. R. Novak, M. Baskes, M. A. Zaeem, and D. Moldovan, “Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 21 Abstract: We developed new interatomic potentials, based on the second… read more Abstract: We developed new interatomic potentials, based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system. These potentials were fit to melting points, latent heats, the binary phase diagrams for the Ti rich and Ni rich regions, and the liquid phase enthalpy of mixing for binary alloys, therefore they are particularly suited for calculations of crystal-melt (CM) interface thermodynamic and transport properties. The accuracy of the potentials for pure Ti and pure Ni were tested against both 0 K and high temperature properties by comparing various properties obtained from experiments or density functional theory calculations including structural properties, elastic constants, point-defect properties, surface energies, temperatures and enthalpies of phase transformations, and diffusivity and viscosity in the liquid phase. The fitted binary potential for Ti–Ni was also tested against various non-fitted properties at 0 K and high temperatures including lattice parameters, formation energies of different intermetallic compounds, and the temperature dependence of liquid density at various concentrations. The CM interfacial free energies obtained from simulations, based on the newly developed Ti–Ni potential, show that the bcc alloys tend to have smaller anisotropy compared with fcc alloys which is consistent with the finding from the previous studies comparing single component bcc and fcc materials. Moreover, the interfacial free energy and its anisotropy for Ti-2 atom% Ni were also used to parameterize a 2D phase field (PF) model utilized in solidification simulations. The PF simulation predictions of microstructure development during solidification are in good agreement with a geometric model for dendrite primary arm spacing. read less L. Hale, “Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls–Nabarro Versus Atomistics,” JOM. 2018. link Times cited: 7 M. K. Nahhas and S. Groh, “Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys,” Journal of Physics and Chemistry of Solids. 2018. link Times cited: 12 H. Zhuang, M. Chen, and E. Carter, “Prediction and characterization of an Mg-Al intermetallic compound with potentially improved ductility via orbital-free and Kohn-Sham density functional theory,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 7 Abstract: Magnesium-aluminum (Mg-Al) intermetallic compounds that form… read more Abstract: Magnesium-aluminum (Mg-Al) intermetallic compounds that form as precipitates can significantly influence the mechanical properties of Mg-Al alloys. A computational evaluation of known and unknown Mg-Al intermetallic compounds could help design new Mg-Al alloy microstructures with optimal properties. Here, we employ the cluster-expansion method with energies efficiently calculated with orbital-free density functional theory (OFDFT) and predict a new, metastable intermetallic compound Mg3Al with a D019 hexagonal structure that is slightly more stable than an alternative L12 cubic structure. We apply Kohn-Sham DFT (KSDFT) to accurately evaluate various metastability criteria for D019 and L12 Mg3Al, including Born’s criterion and phonon dispersion. We show that both Mg3Al crystalline phases satisfy the metastability criteria and hence should be at least metastable. We further compare ductility metrics for D019 and L12 Mg3Al to that of hexagonal-close-packed Mg by computing Pugh’s ratio and generalized stacking fault energies. The ductility is predicted to follow the order: D019 Mg3Al > L12 Mg3Al > Mg, based on the highest Pugh’s ratio and the lowest unstable stacking and twinning fault energies of D019 Mg3Al compared to that of Mg. We also predict a very low antiphase boundary energy for Mg3Al and therefore expect D019 Mg3Al to be beneficial for improving the ductility of Mg-rich Mg-Al alloys. A computational design of Mg-Al alloy microstructures may become possible by combining the strengths of both OFDFT and KSDFT, i.e., the efficiency of the former and the accuracy of the latter, as demonstrated here. read less S. Groh, “Modified embedded-atom potential for B2-MgAg,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 5 Abstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been… read more Abstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been developed in the framework of the second nearest-neighbors modified embedded-atom method (MEAM). The validity and the transferability of the Ag potential were obtained by calculating physical, mechanical, thermal, and dislocation related properties. Since the {1 1 1}-generalized stacking fault energy curves obtained from first-principle calculations was used to develop the Ag potential, the critical resolved shear stress to move screw dislocations in Ag single crystal is in good agreement with the experimental data. By combining the ability of the potential to predict the surface energies with its accuracy in describing dislocation properties, the potential is thought to be a predictive model for analyzing the fracture properties of Ag. In addition, the performance of the potential was tested under dynamics conditions by predicting the melting temperature, where a good agreement with experimental value was found. The Ag-MEAM potential was then coupled to an existing Mg-MEAM potential to describe the properties of the binary system MgAg. While the heat of formation, the elastic constants, and the (1 1 0) γ-surface of the MgAg compound in the B2 phase were used to parameterize the potential, heat of formation for MgAg alloys with different stoichiometry, thermal properties of the B2-MgAg compound, as well as dislocation related properties in B2-MgAg compound were tested to validate the transferability of the potential. The heat of formation of Mg5Ag2, MgAg, and MgAg3, the elastic constants and the thermal properties of B2-MgAg obtained with the proposed potential align with first-principles and experimental data. In addition, the core structure of both 〈0 0 1〉 and 〈1 1 1〉 dislocations in {1 1 0} are in agreement with theoretical predictions, and the magnitudes of the critical resolved shear stress obtained at 0 K for both slip systems partially validate the slip behavior of B2-MgAg. Furthermore, the interaction between silver solute element and dislocations from the basal plane is correctly captured by the potential. read less S. Parviainen, F. Djurabekova, S. Fitzgerald, A. Ruzibaev, and K. Nordlund, “Atomistic simulations of field assisted evaporation in atom probe tomography,” Journal of Physics D: Applied Physics. 2016. link Times cited: 19 Abstract: Atom probe tomography (APT) is an extremely powerful techniq… read more Abstract: Atom probe tomography (APT) is an extremely powerful technique for determining the three-dimensional structure and chemical composition of a given sample. Although it is designed to provide images of material structure with atomic scale resolution, reconstruction artifacts, well-known to be present in reconstructed images, reduce their accuracy. No existing simulation technique has been able to describe the origin of these artifacts. Here we develop a simulation technique which allows for atomistic simulations of the atom emission process in the presence of high electric fields in APT experiments. Our code combines hybrid concurrent electrodynamics—molecular dynamics and a Monte Carlo approach. We use this technique to demonstrate the atom-level origin of artifacts in APT image reconstructions on examples of inclusions and voids in investigated samples. The results show that even small variations in the surface topology give rise to distortions in the local electric field, limiting the accuracy of conventional APT reconstruction algorithms. read less K. Choudhary et al., “Charge optimized many-body potential for aluminum,” Journal of Physics: Condensed Matter. 2014. link Times cited: 19 Abstract: An interatomic potential for Al is developed within the thir… read more Abstract: An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations. read less M. Mendelev, M. Kramer, S. Hao, K. Ho, and C. Z. Wang, “Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy,” Philosophical Magazine. 2012. link Times cited: 116 Abstract: A new interatomic potential for the Ni–Zr system is presente… read more Abstract: A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C 16 phase, being more stable than C 11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr2 alloy. read less B. Jelinek et al., “Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys,” Physical Review B. 2011. link Times cited: 218 Abstract: A set of modified embedded-atom method (MEAM) potentials for… read more Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. read less L. Proville and S. Patinet, “Atomic-scale models for hardening in fcc solid solutions,” Physical Review B*. 2010. link Times cited: 31 Abstract: Atomic-scale simulations are associated with an elastic line… read more Abstract: Atomic-scale simulations are associated with an elastic line model to analyze thoroughly the pinning strength experienced by an edge dislocation in some face-centered-cubic solid solutions, Al Mg and Ni Al with solute concentration comprise between 1 and 10 at. %. The one-dimensional elastic line model is developed to sketch out the details of the atomic scale. The account of such details is shown to yield a proper description of the dislocation statistics for the different systems. The quantitative departure between hardening in Al Mg and Ni Al is then demonstrated to hinge on the difference in the short-range interaction between the partial dislocations and the isolated impurities. It is also shown that an accurate description of the solidsolution hardening requires the account for the dislocation geometry and the dislocation interaction with clusters of solute atoms. The elastic line model allows us to perform some computations at the microscopic scales meanwhile accounting for the most important atomic details. A comparison with experimental data is attempted. read less S. Kavousi, “Combined Molecular Dynamics and Phase Field Simulation of Crystal Melt Interfacial Properties and Microstructure Evolution during Rapid Solidification of TI-NI Alloys.” 2019. link Times cited: 0 A. Vaucorbeil, “On the origin of cluster strengthening in aluminum alloys.” 2015. link Times cited: 1 Abstract: Understanding the influence of atomic clusters formed during… read more Abstract: Understanding the influence of atomic clusters formed during natural aging in aluminum alloys is a key problem to control more effectively the strength of alloys both during their processing and life. The yield strength of these alloys is controlled by the interaction between dislocations and solute atoms, and clusters. An empirical scaling law relating the dislocation-obstacle interaction force with the size of clusters has been developed and successfully used to predict the yield stress of a cluster strengthened AA6111 industrial aluminum alloy. It is proposed that the strengthening effect captured by the scaling law could come from the geometrical rearrangement of solute atoms from a random distribution to a clustered distribution, and/or from the change in strength of individual obstacles. A modified areal glide model was employed to investigate the statistical problem of a dislocation moving through a set of clustered point obstacles in the glide plane. The results of these simulations suggest that the degree of clustering of solute atoms does not influence the critical resolved shear stress. Then, molecular statics simulations were used to investigate the origin of the change in strength of individual clusters, in the simple case of Al-Mg alloys. A model based on elastic interaction between the solute atoms/clusters and an edge dislocation was developed and demonstrated to give good predictions for the maximum pinning force of single solutes, dimers and trimers. Using a detailed analysis of the model and the molecular statics simulations, it was shown that the strength of clusters principally comes from the elastic interaction between dislocations and solute atoms forming the clusters. Further, the change of topology of clusters was found to not significantly affect their strength at least in the case of Mg clusters in aluminum. Finally, this model was employed to determine the strengthening contribution of distributions of single solutes, dimers and trimers in binary Al-Mg alloys. The strength was found to roughly depend linearly on the size of clusters, however, its slope is lower than in the case of the AA6111 alloy which predominately contains a combination of Mg-Mg and Mg-Si clusters. The possible reasons for this discrepancy are discussed. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_658278549784_005
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_MendelevAstaRahman_2009_AlMg__MO_658278549784_005
DOI	10.25950/fbec42d2 https://doi.org/10.25950/fbec42d2 https://commons.datacite.org/doi.org/10.25950/fbec42d2
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
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_004

Verification Check Dashboard

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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
B The letter grade B was assigned because the normalized error in the computation was 3.13267e-08 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
P The model is C^1 continuous. This means that the model has continuous energy and continuous 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: Al

Species: Mg

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: Mg

Species: Al

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: Al

Species: Mg

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: Al

Species: Mg

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: Al

Species: Mg

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: Al

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: Al

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: Al

Species: Mg

Cubic Crystal Basic Properties Table

Species: Al

Species: Mg

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 Al v004	view	14452
Cohesive energy versus lattice constant curve for bcc Mg v004	view	15933
Cohesive energy versus lattice constant curve for diamond Al v004	view	22289
Cohesive energy versus lattice constant curve for diamond Mg v004	view	14959
Cohesive energy versus lattice constant curve for fcc Al v004	view	14263
Cohesive energy versus lattice constant curve for fcc Mg v004	view	17448
Cohesive energy versus lattice constant curve for sc Al v004	view	23966
Cohesive energy versus lattice constant curve for sc Mg v004	view	14372

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

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 AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg at zero temperature and pressure v000		view	199597
Elastic constants for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah at zero temperature and pressure v000		view	1699883

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 Al at zero temperature v006	view	1887
Elastic constants for bcc Mg at zero temperature v006	view	2303
Elastic constants for diamond Al at zero temperature v001	view	2975
Elastic constants for diamond Mg at zero temperature v001	view	2623
Elastic constants for fcc Al at zero temperature v006	view	1663
Elastic constants for fcc Mg at zero temperature v006	view	2143
Elastic constants for sc Al at zero temperature v006	view	4830
Elastic constants for sc Mg at zero temperature v006	view	2207

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 Al at zero temperature v004		view	2229
Elastic constants for hcp Mg at zero temperature v004		view	1910

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	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 AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v002	view	217990
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah v002	view	231536
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e v002	view	48547
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v002	view	1236235
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v002	view	847298
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002	view	52679
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002	view	94161
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002	view	83927
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v002	view	81719
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v002	view	51099

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003	view	12396369
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001	view	22873861
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001	view	19593555
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001	view	82151215

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 Al v007	view	1919
Equilibrium zero-temperature lattice constant for bcc Mg v007	view	2431
Equilibrium zero-temperature lattice constant for diamond Al v007	view	2495
Equilibrium zero-temperature lattice constant for diamond Mg v007	view	3775
Equilibrium zero-temperature lattice constant for fcc Al v007	view	5150
Equilibrium zero-temperature lattice constant for fcc Mg v007	view	4191
Equilibrium zero-temperature lattice constant for sc Al v007	view	2559
Equilibrium zero-temperature lattice constant for sc Mg v007	view	2271

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 Al v005		view	24259
Equilibrium lattice constants for hcp Mg v005		view	48200

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 Al at 293.15 K under a pressure of 0 MPa v002		view	1409317

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 Al v004		view	50543

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 Al v002		view	9577315

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 Al v004		view	26327

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 Al		view	560178
Monovacancy formation energy and relaxation volume for hcp Mg		view	346973

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 Al		view	1194566
Vacancy formation and migration energy for hcp Mg		view	1121093

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v000	other	view
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v000	other	view

Files

Al-Mg.eam.fs
CMakeLists.txt
LICENSE.CDDL
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005

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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

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