MEAM Potential for the Mg-Y system developed by Kim, Jeon, and Lee (2015) v002

Ki-Hyun Kim; Jong Bae Jeon; Byeong-Joo Lee

doi:10.25950/2bbc6ac9

Jump to: Tests | Visualizers | Files | Wiki

MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002

Interatomic potential for Magnesium (Mg), Yttrium (Y).
Use this Potential

Title A single sentence description.	MEAM Potential for the Mg-Y system developed by Kim, Jeon, and Lee (2015) v002
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.	Interatomic potential Mg–Y binary system has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential can describe the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary system in reasonable agreement with experimental data or first-principles and other calculations.
Species The supported atomic species.	Mg, Y
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://cmse.postech.ac.kr/home_2nnmeam

Contributor	Jong-Kwan Lee
Maintainer	Jong-Kwan Lee
Developer	Ki-Hyun Kim Jong Bae Jeon Byeong-Joo Lee
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Kim K-H, Jeon JB, Lee B-J. Modified embedded-atom method interatomic potentials for Mg–X (X= Y, Sn, Ca) binary systems. Calphad. 2015;48:27–34. doi:10.1016/j.calphad.2014.10.001 — (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] Kim K-H, Jeon JB, Lee B-J. MEAM Potential for the Mg-Y system developed by Kim, Jeon, and Lee (2015) v002. OpenKIM; 2023. doi:10.25950/2bbc6ac9 [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [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. 68 Citations (57 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 . Z. Xie, D. Chauraud, A. Atila, E. Bitzek, S. Korte-Kerzel, and J. Gu’enol’e, “Thermally activated nature of synchro-Shockley dislocations in Laves phases,” Scripta Materialia. 2023. link Times cited: 3 Y. Hu and D. Kochmann, “Atomistic insight into three-dimensional twin embryo growth in Mg alloys,” Journal of Materials Science. 2023. link Times cited: 1 Z. Xie, D. Chauraud, A. Atila, E. Bitzek, S. Korte-Kerzel, and J. Gu’enol’e, “Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases,” Physical Review Materials. 2022. link Times cited: 5 Abstract: In Laves phases, synchroshear is the dominant basal slip mec… read more Abstract: In Laves phases, synchroshear is the dominant basal slip mechanism. It is accomplished by the glide of synchro-Shockley dislocations. However, the atomic-scale mechanisms of motion of such zonal dislocations are still not well understood. In this work, using atomistic simulations, two 30\textdegree{} synchro-Shockley dislocations with different Burgers vectors and core structures and energies are identified. We demonstrate that nucleation and propagation of kink pairs is the energetically favorable mechanism for the motion of the synchro-Shockley dislocation (partial I). Vacancy hopping and interstitial shuffling are identified as two key mechanisms related to kink propagation and we investigated how vacancies and antisite defects assist kink nucleation and propagation, which is crucial for kink mobility. Additionally, we identified a mechanism of non-sequential atomic shuffling for the motion of the synchro-Shockley dislocation (partial II). These findings provide insights into the dependency on temperature and chemical composition of plastic deformation induced by zonal dislocations in Laves phases and the many related topologically close-packed phases. read less P. Yi, T. Sasaki, S. Prameela, T. Weihs, and M. Falk, “The Interplay between Solute Atoms and Vacancy Clusters in Magnesium Alloys,” SSRN Electronic Journal. 2021. link Times cited: 2 Abstract: Atomic-scale calculations indicate that both stress effects … read more Abstract: Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical binding becomes more important relative to stress. By affecting the diffusivity of vacancies and vacancy clusters, solute atoms facilitate clustering and stabilize the resulting vacancy clusters, increasing their potential to promote solute segregation and to serve as heterogeneous nucleation sites during precipitation. Experimental observation of solute segregation in simultaneously deformed and aged Mg-Al alloys provides support for this mechanism. read less Z. Xie, D. Chauraud, E. Bitzek, S. Korte-Kerzel, and J. Gu’enol’e, “Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases,” Journal of Materials Research. 2021. link Times cited: 6 Abstract: The identification of defects in crystal structures is cruci… read more Abstract: The identification of defects in crystal structures is crucial for the analysis of atomistic simulations. Many methods to characterize defects that are based on the classification of local atomic arrangement are available for simple crystalline structures. However, there is currently no method to identify both, the crystal structures and internal defects of topologically close-packed (TCP) phases such as Laves phases. We propose a new method, Laves phase crystal analysis (LaCA), to characterize the atomic arrangement in Laves crystals by interweaving existing structural analysis algorithms. The new method can identify the polytypes C14 and C15 of Laves phases, typical crystallographic defects in these phases, and common deformation mechanisms such as synchroshear and non-basal dislocations. Defects in the C36 Laves phase are detectable through deviations from the periodic arrangement of the C14 and C15 structures that make up this phase. LaCA is robust and extendable to other TCP phases. read less J.-K. Lee and B.-J. Lee, “The Origin of Activation of Non-basal Slip in Mg-Ce Dilute Alloy: An Atomistic Simulation Study,” Metallurgical and Materials Transactions A. 2021. link Times cited: 9 Z. Huang et al., “Dislocation-induced Y segregation at basal-prismatic interfaces in Mg,” arXiv: Materials Science. 2020. link Times cited: 7 Y. Dou, H. Luo, and J. Zhang, “The effects of yttrium on the 10-12 twinning behaviour in magnesium alloys: a molecular dynamics study,” Philosophical Magazine Letters. 2020. link Times cited: 3 Abstract: ABSTRACT {10-12} twinning is one of the most important defor… read more Abstract: ABSTRACT {10-12} twinning is one of the most important deformation modes in magnesium alloys. It is supposed that with high density of {10-12} twin boundaries, magnesium alloys might show exceptional mechanical properties. In this work, the effects of randomly distributed yttrium (Y) on the {10-12} twinning behaviour in magnesium alloys are investigated. Addition of Y makes it easier to activate {10-11} < 11-23 > dislocations and {10-12} twins, compared with pure Mg. Two types (type I and type II) of bi-crystal were constructed to investigate the Y effects on the migration of {10-12} twin boundaries. For the type I bi-crystals, the tensile stress is parallel to the [0001] lattice vector of the matrix. In this case, Y atoms facilitate the migration of {10-12} twin boundary. For the type II bi-crystals, the tension direction is set as the bisector of the angle between [-1011] and [10-10] lattice vector of the matrix. In this case, owing to the activation of basal slip, {10-12} twin could be consumed by sequential basal stacking faults. In other words, the effect of Y on the migration of {10-12} twin boundaries depends on the loading direction. read less S. Wang, H. Pan, P. Wang, and F.-guo Zhang, “Microstructural evolution of single-crystal magnesium under elevated temperature and ultra-high strain rate,” Journal of Applied Physics. 2019. link Times cited: 6 Abstract: Despite numerous studies of the deformation behavior of magn… read more Abstract: Despite numerous studies of the deformation behavior of magnesium (Mg), its microstructural evolution at different temperatures and strain rates remains largely unexplored. In this paper, the evolution of dislocations and amorphous regions in single-crystal Mg under compressive loading along the c-axis is investigated using molecular dynamics simulations, and temperature and strain-rate dependence of the microstructural evolution is revealed. At a strain rate of 107 s−1, the dislocations are low in density, and they slip and evolve unevenly as the strain in the single crystal increases. Consequently, the stress in the single crystal varies in a zigzag manner with increasing strain. The dislocation density is higher at strain rates of 108 s−1 and 109 s−1, resulting in relatively smooth deformation and stress–strain curves. At a strain rate of 1010 s−1, the amorphous regions achieve a very high fraction during deformation, contributing to softening and smoother deformation of the single crystal. The fraction of amorphous regions also increases with increasing temperature, which is an important cause of the temperature softening effect. Furthermore, the initiation of dislocations and amorphous regions is also studied at different strain rates and temperatures.Despite numerous studies of the deformation behavior of magnesium (Mg), its microstructural evolution at different temperatures and strain rates remains largely unexplored. In this paper, the evolution of dislocations and amorphous regions in single-crystal Mg under compressive loading along the c-axis is investigated using molecular dynamics simulations, and temperature and strain-rate dependence of the microstructural evolution is revealed. At a strain rate of 107 s−1, the dislocations are low in density, and they slip and evolve unevenly as the strain in the single crystal increases. Consequently, the stress in the single crystal varies in a zigzag manner with increasing strain. The dislocation density is higher at strain rates of 108 s−1 and 109 s−1, resulting in relatively smooth deformation and stress–strain curves. At a strain rate of 1010 s−1, the amorphous regions achieve a very high fraction during deformation, contributing to softening and smoother deformation of the single crystal. The fractio... read less J. Gu’enol’e, F. Mouhib, L. Huber, B. Grabowski, and S. Korte-Kerzel, “Basal slip in Laves phases: The synchroshear dislocation,” Scripta Materialia. 2019. link Times cited: 34 Peng 鹏 Yi 易, R. Cammarata, and M. Falk, “Solute softening and defect generation during prismatic slip in magnesium alloys,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 16 Abstract: Temperature and solute effects on prismatic slip of 〈a〉 disl… read more Abstract: Temperature and solute effects on prismatic slip of 〈a〉 dislocations in Mg are studied using molecular dynamics simulation. Prismatic slip is controlled by the low mobility screw dislocation. The screw dislocation glides on the prismatic plane through alternating cross-slip between the basal plane and the prismatic plane. In doing so, it exhibits a locking–unlocking mechanism at low temperatures and a more continuous wavy propagation at high temperatures. The dislocation dissociates into partials on the basal plane and the constriction formation of the partials is identified to be the rate-limiting process for unlocking. In addition, the diffusion of partials on the basal plane enables the formation of jogs and superjogs for prismatic slip, which lead to the generation of vacancies and dislocation loops. Solute softening in Mg alloys was observed in the presence of both Al and Y solute. The softening in prismatic slip is found to be due to solute pinning on the basal plane, instead of the relative energy change of the screw dislocation on the basal and prismatic planes, as has been hypothesized. read less H. Fan, J.-J. Tang, X. Tian, Q. Wang, X. Tian, and J. El-Awady, “Core structures and mobility of ⟨c⟩ dislocations in magnesium,” Scripta Materialia. 2017. link Times cited: 21 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 H. Fan and J. El-Awady, “Towards resolving the anonymity of Pyramidal slip in magnesium,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2015. link Times cited: 66 D. G. Kizzire et al., “Modified embedded atom method interatomic potential for FCC γ-cerium,” Computational Materials Science. 2023. link Times cited: 0 L. Liu, M. Miyake, L. Li, W. Jia, and Y. Shibutani, “Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys,” Computational Materials Science. 2023. link Times cited: 1 L. Liu, M. Miyake, T. Matsuda, L. Li, and Y. Shibutani, “Analytical model for estimating calcium solution strengthening in single-crystal Mg-Ca alloys at finite temperatures,” Materialia. 2023. link Times cited: 0 L. Han, H. Y. Song, M. An, T. Shen, and Y. Li, “A novel strengthening mechanism in crystalline/amorphous dual-phase Mg alloys: A molecular dynamics study,” Journal of Non-Crystalline Solids. 2023. link Times cited: 2 S. Li, H. Y. Song, L. Han, and W. Su, “Effect of rare earth element yttrium on migration behavior of twin boundary in magnesium alloys: A molecular dynamics study,” Journal of Materials Research and Technology. 2023. link Times cited: 3 F. Gao, Q. Yang, J. Du, and G. Jiang, “Mechanical Behavior and Physical Properties of Mg Binary Alloys via Y-doping: Molecular Dynamic Study,” Journal of Materials Engineering and Performance. 2023. link Times cited: 0 G. Shen et al., “Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy,” Journal of Magnesium and Alloys. 2023. link Times cited: 4 S. Gowthaman and T. Jagadeesha, “Impact of Point Defects on the Creep Behavior of MgY Polycrystal:A Molecular Dynamics Study,” Materials Letters. 2022. link Times cited: 1 J. Du, H. Y. Song, M. An, and Y. Li, “Effect of rare earth element on amorphization and deformation behavior of crystalline/amorphous dual-phase Mg alloys,” Materials & Design. 2022. link Times cited: 5 L. Han et al., “Neural network potential for studying the thermal conductivity of Sn,” Computational Materials Science. 2021. link Times cited: 8 A. Maldar et al., “Activation of dislocations in Mg with solute Y,” Journal of Magnesium and Alloys. 2021. link Times cited: 10 J.-J. Tang et al., “Interaction between dislocation loop and 101¯2 twin boundary in magnesium,” Journal of Nuclear Materials. 2021. link Times cited: 4 X. Zhou, H. Su, H. Ye, and Z. Yang, “Removing basal-dissociated 〈c+a〉 dislocations by 101¯2 deformation twinning in magnesium alloys,” Acta Materialia. 2021. link Times cited: 17 Z. Li, X. Tian, J.-J. Tang, Q. Wang, W. Jiang, and H. Fan, “Molecular dynamics simulations on the dislocation interactions in magnesium,” Computational Materials Science. 2021. link Times cited: 2 H.-S. Jang, J.-K. Lee, A. J. Tapia, N. Kim, and B.-J. Lee, “Activation of non-basal slip in multicomponent Mg alloys,” Journal of Magnesium and Alloys. 2021. link Times cited: 23 X. Wu, C. Li, C. Guo, and Z. Du, “Thermodynamic re-assessment of the Mg–Y binary system coupling with the precipitation sequence during aging process,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2020. link Times cited: 7 J. Gu’enol’e, M. Zubair, S. Roy, Z. Xie, S. Sandlobes-Haut, and S. Korte-Kerzel, “Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy,” Materials & Design. 2020. link Times cited: 14 Y. Zhang et al., “Shuffle and glide mechanisms of prismatic dislocations in a hexagonal C14 -type Laves-phase intermetallic compound,” Physical Review B. 2020. link Times cited: 8 H.-S. Jang, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg–Al–Ca and Mg–Al–Zn ternary systems,” Journal of Magnesium and Alloys. 2020. link Times cited: 28 R. Boom and F. D. Boer, “Enthalpy of formation of binary solid and liquid Mg alloys – Comparison of Miedema-model calculations with data reported in literature,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2020. link Times cited: 4 R. Ahmad, Z. Wu, and W. Curtin, “Analysis of double cross-slip of pyramidal I 〈c+a〉 screw dislocations and implications for ductility in Mg alloys,” Acta Materialia. 2020. link Times cited: 65 S. Wang, H. Pan, A. He, P. Wang, and F.-guo Zhang, “Amorphous structure in single-crystal magnesium under compression along the c axis with ultrahigh strain rate,” Physical Review B. 2019. link Times cited: 3 H.-S. Jang, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2019. link Times cited: 6 M. Zacate, “Modified embedded-atom method potential for cadmium,” Hyperfine Interactions. 2019. link Times cited: 0 P. Yi and M. Falk, “Thermally activated twin thickening and solute softening in magnesium alloys - a molecular simulation study,” Scripta Materialia. 2019. link Times cited: 11 R. Mohammadzadeh and M. Mohammadzadeh, “Effect of Ca addition on plastic flow in nanocrystalline magnesium by atomistic simulation,” Computational Materials Science. 2019. link Times cited: 6 H. Fan, Y. Zhu, and Q. Wang, “Effect of precipitate orientation on the twinning deformation in magnesium alloys,” Computational Materials Science. 2018. link Times cited: 19 Z. Pei, “An overview of modeling the stacking faults in lightweight and high-entropy alloys: Theory and application,” Materials Science and Engineering: A. 2018. link Times cited: 33 S. Ju and C.-C. Yang, “Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation,” Computational Materials Science. 2018. link Times cited: 5 R. Ahmad, Z. Wu, S. Groh, and W. Curtin, “Pyramidal II to basal transformation of ⟨  +  ⟩ edge dislocations in Mg-Y alloys,” Scripta Materialia. 2018. link Times cited: 24 Z. Pei, H. Sheng, X. Zhang, R. Li, and B. Svendsen, “Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions,” Materials & Design. 2018. link Times cited: 17 H. Fan, Y. Zhu, J. El-Awady, and D. Raabe, “Precipitation hardening effects on extension twinning in magnesium alloys,” International Journal of Plasticity. 2018. link Times cited: 86 H.-S. Jang, K.-M. Kim, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2018. link Times cited: 23 C. Barrett, A. Imandoust, and H. Kadiri, “The effect of rare earth element segregation on grain boundary energy and mobility in magnesium and ensuing texture weakening,” Scripta Materialia. 2018. link Times cited: 94 K. Kim, J.-H. Hwang, H.-S. Jang, J. Jeon, N. Kim, and B.-J. Lee, “Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2018. link Times cited: 54 K. Kim and B.-J. Lee, “Modified embedded-atom method interatomic potentials for Mg-Nd and Mg-Pb binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 12 H. Fan, Q. Wang, X. Tian, and J. El-Awady, “Temperature effects on the mobility of pyramidal dislocations in magnesium,” Scripta Materialia. 2017. link Times cited: 59 R. Reddy and S. Groh, “Atomistic modeling of the effect of calcium on the yield surface of nanopolycrystalline magnesium-based alloys,” Computational Materials Science. 2016. link Times cited: 10 K. Kim, J. Jeon, N. Kim, and B.-J. Lee, “Role of yttrium in activation of 〈c + a〉 slip in magnesium: An atomistic approach,” Scripta Materialia. 2015. link Times cited: 101 M. Alam and S. Groh, “Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method,” Journal of Physics and Chemistry of Solids. 2015. link Times cited: 19 Z. Xing, H. Fan, J.-J. Tang, B. Wang, and G. Kang, “Molecular dynamics simulation on the cyclic deformation of magnesium single crystals,” Computational Materials Science. 2021. link Times cited: 22 K. Srivastava and J. El-Awady, “The Effect of the Orientation of Second-Order Pyramidal Dislocations on Plastic Flow in Magnesium,” The Minerals, Metals & Materials Series. 2019. link Times cited: 1 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 A. Verma and S. Ogata, “Magnesium based alloys for reinforcing biopolymer composites and coatings: A critical overview on biomedical materials,” Advanced Industrial and Engineering Polymer Research. 2023. link Times cited: 6 H.-S. Jang, K. Kim, N. Kim, and B.-J. Lee, “Understanding on the Role of Rare Earth Elements in Activation of $ \left⟨\textc + \texta \right⟩$ Slip in Magnesium: An Atomistic Approach.” 2017. link Times cited: 0 T. Brink, L. Langenohl, H. Bishara, and G. Dehm, “Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries,” Physical Review B. 2022. link Times cited: 6 Abstract: Grain boundaries often exhibit ordered atomic structures. In… read more Abstract: Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary structures can occur. Meanwhile, theories to treat them thermodynamically as grain boundary phases have been developed. Whereas atomic structures were identified at particular grain boundaries for particular materials, it remains an open question if these structures and their thermodynamic excess properties are material specific or generalizable to, e.g., all fcc metals. In order to elucidate that question, we use atomistic simulations with classical interatomic potentials to investigate a range of high-angle [111] symmetric tilt grain boundaries in Ni, Cu, Pd, Ag, Au, Al, and Pb. We could indeed find two families of grain boundary phases in all of the investigated grain boundaries, which cover most of the standard fcc materials. Where possible, we compared the atomic structures to atomic-resolution electron microscopy images and found that the structures match. This poses the question if the grain boundary phases are simply the result of sphere-packing geometry or if material-specific bonding physics play a role. We tested this using simple model pair potentials and found that medium-ranged interactions are required to reproduce the atomic structures, while the more realistic material models mostly affect the grain boundary (free) energy. In addition to the structural investigation, we also report the thermodynamic excess properties of the grain boundaries, explore how they influence the thermodynamic stability of the grain boundary phases, and detail the commonalities and differences between the materials. read less M. Çeltek, “Saf Kalsiyum Elementinin Isıtma Sürecinin Moleküler Dinamik Benzetim Yöntemi ile İncelenmesi,” Bitlis Eren Üniversitesi Fen Bilimleri Dergisi. 2021. link Times cited: 0 Abstract: In the study, the structural and some physical properties of… read more Abstract: In the study, the structural and some physical properties of pure calcium (Ca) during the heating process were investigated by classical molecular dynamic (MD) simulations method by using the embedded atom method (EAM) and tight-binding (TB) many body potentials. During this process, energy-, lattice-parameter and densitytemperature curves were used to see the changes in physical parameters depending on temperature. In addition, the evolution of the atomic structure of the system was investigated using different analysis methods such as the pair distribution function, the structure factor and the Honeycutt-Andersen (HA) method. The results obtained for both potentials were compared with appropriate experimental and other MD simulation results reported in the literature and discussed together. It has been observed that the EAM potential in a wide temperature range produces more successful results than the TB potential. HA results showed that especially 1541 and 1551 type quintet clusters and 1431 type quartet clusters play more effective roles in the melting process of the system. read less S.-J. Sun, S. Ju, C.-C. Yang, K.-C. Chang, and I.-J. Lee, “Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation,” Scientific Reports. 2020. link Times cited: 6 J. Gu’enol’e et al., “Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps,” Computational Materials Science. 2019. link Times cited: 89 W. Ibarra-Hernández, S. Hajinazar, G. Avendaño-Franco, A. Bautista-Hernández, A. Kolmogorov, and A. Romero, “Structural search for stable Mg-Ca alloys accelerated with a neural network interatomic model.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 14 Abstract: We have combined a neural network formalism with metaheurist… read more Abstract: We have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg-Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio energy evaluations. The identified pool of low-enthalpy structures was complemented with special quasirandom structures (SQS) at different stoichiometries. In addition to the only Mg-Ca phase known to form under standard synthesis conditions, C14-Mg2Ca, the search has uncovered several candidate materials that could be synthesized under elevated temperatures or pressures. We show that the vibrational entropy lowers the relative free energy of several phases with magnesium kagome layers: C15 and C36 Laves structures at the 2 : 1 composition and an orthorhombic oS36 structure at the 7 : 2 composition. The estimated phase transition temperatures close to the melting point leave open the possibility of synthesizing the predicted materials at high temperatures. At high pressures up to 10 GPa, two new phases at the 1 : 1 and 3 : 1 Mg : Ca stoichiometries become thermodynamically stable and should form in multi-anvil experiments. read less R. Ahmad, S. Groh, M. Ghazisaeidi, and W. Curtin, “Modified embedded-atom method interatomic potential for Mg–Y alloys,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 12 Abstract: An interatomic potential for the Mg–Y binary system is devel… read more Abstract: An interatomic potential for the Mg–Y binary system is developed within the framework of the second-nearest-neighbor modified embedded-atom method (MEAM) based on a very good MEAM potential for pure Mg. The Mg–Y potential is fitted to a range of key physical properties, either experimental or computed by first-principles methods, including the Y interaction energy with basal and pyramidal stacking faults, and properties of the B2 Mg–Y intermetallic phase. Reasonable agreement is obtained—much better than existing potentials in the literature—but differences remain for subtle but important aspects of Y solutes in Mg. The predictions of the potential for Y misfit volume in Mg, Y solute interactions with the pyramidal II 〈 c + a 〉 edge dislocation and { 10 1 ¯ 2 } 〈 1 ¯ 011 〉 tension-twin boundary are then compared against recent density functional theory results, and reasonable accuracy is obtained. In light of the spectrum of results presented here, the applicability and limitations of this Mg–Y MEAM potential for investigating various plasticity phenomena in Mg–Y solid solution alloys are carefully discussed. read less 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 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 Z. Pei et al., “Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials,” New Journal of Physics. 2015. link Times cited: 38 Abstract: In order to identify a method allowing for a fast solute ass… read more Abstract: In order to identify a method allowing for a fast solute assessment without lengthy ab initio calculations, we analyze correlations and anti-correlation between the I 1 ?> stacking fault energies ( I 1 ?> SFEs), which were shown to be related to the macroscopic ductility in Mg alloys, and five material parameters of 18 different elemental solutes. Our analysis reveals that the atomic volume V of pure solutes, their electronegativity ν and bulk modulus B are either linearly or logarithmically related to the I 1 ?> SFE. Comparing the impact of solutes with that of yttrium (that increases the ductility in Mg) we propose a single numerical quantity (called yttrium similarity index, YSI) that is based on these inter-relations. Subsequently, we evaluate this new figure of merit for 76 elements from the periodic table of elements in search for solutes reducing the I 1 ?> SFE. Limiting ourselves first to binary Mg alloys, we hardly find any alternative solutes providing similar I 1 SFE ?> reduction as that due to rare-earth (RE) additions. Therefore, we extended our search to ternary Mg alloys. Assuming that the physical properties of solute combinations can be represented by their average values, 2850 solute combinations were checked and 133 solute pairs (not including any RE elements) have been found to have a YSI larger than 0.85. Quantum-mechanical calculations have been subsequently performed for 11 solute pairs with YSIs higher than 0.95 and they were all found to reduce the I 1 SFE ?> in excellent agreement with the predictions based on the YSI. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_018428823000_002
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.	MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002
DOI	10.25950/2bbc6ac9 https://doi.org/10.25950/2bbc6ac9 https://commons.datacite.org/doi.org/10.25950/2bbc6ac9
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 MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_001

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 3.64185e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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: Mg

Species: Y

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: Y

Species: Mg

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: Mg

Species: Y

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: Mg

Species: Y

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: Y

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.

(No matching species)

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.

(No matching species)

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: Mg

Species: Y

Cubic Crystal Basic Properties Table

Species: Mg

Species: Y

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 Mg v004	view	8982
Cohesive energy versus lattice constant curve for bcc Y v004	view	7639
Cohesive energy versus lattice constant curve for diamond Mg v004	view	7957
Cohesive energy versus lattice constant curve for diamond Y v004	view	8524
Cohesive energy versus lattice constant curve for fcc Mg v004	view	8693
Cohesive energy versus lattice constant curve for fcc Y v004	view	8761
Cohesive energy versus lattice constant curve for sc Mg v004	view	8466
Cohesive energy versus lattice constant curve for sc Y v004	view	8614

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 MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac at zero temperature and pressure v000		view	435771
Elastic constants for MgY in AFLOW crystal prototype A2B_hP12_194_ah_f at zero temperature and pressure v000		view	261633

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 Mg at zero temperature v006	view	27460
Elastic constants for bcc Y at zero temperature v006	view	24845
Elastic constants for diamond Mg at zero temperature v001	view	87903
Elastic constants for fcc Mg at zero temperature v006	view	38541
Elastic constants for fcc Y at zero temperature v006	view	23343
Elastic constants for sc Mg at zero temperature v006	view	47353
Elastic constants for sc Y at zero temperature v006	view	28396

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 MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac v002	view	154513
Equilibrium crystal structure and energy for MgY in AFLOW crystal prototype A2B_hP12_194_ah_f v002	view	96369
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002	view	60760
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_cF4_225_a v002	view	93424
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v002	view	66532
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v002	view	70528
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_hP2_194_c v002	view	54927
Equilibrium crystal structure and energy for MgY in AFLOW crystal prototype AB_cP2_221_a_b v002	view	67444

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 Mg v007	view	12960
Equilibrium zero-temperature lattice constant for diamond Mg v007	view	13198
Equilibrium zero-temperature lattice constant for diamond Y v007	view	12989
Equilibrium zero-temperature lattice constant for fcc Mg v007	view	15534
Equilibrium zero-temperature lattice constant for fcc Y v007	view	13079
Equilibrium zero-temperature lattice constant for sc Mg v007	view	12751
Equilibrium zero-temperature lattice constant for sc Y v007	view	17374

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 Mg v005		view	248740
Equilibrium lattice constants for hcp Y v005		view	244920

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 hcp Mg		view	784353
Monovacancy formation energy and relaxation volume for hcp Y		view	588228

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 hcp Mg		view	973042
Vacancy formation and migration energy for hcp Y		view	1420728

Errors

ElasticConstantsCubic__TD_011862047401_006

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

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp Mg at zero temperature v004	other	view
Elastic constants for hcp Y at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Y in AFLOW crystal prototype A_aP1_2_a v002	other	view

Files

CMakeLists.txt
LICENSE
MgY.meam
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

Download

MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.

MEAM_LAMMPS__MD_249792265679_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.

MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

Download

Download Dependency

Wiki