EAM potential (LAMMPS cubic hermite tabulation) for the W-H-He system developed by Bonny et al. (2014); Potential EAM2 v000

Giovanni Bonny; Petr Grigorev; D. Terentyev

doi:10.25950/e2ede53d

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EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000

Interatomic potential for Helium (He), Hydrogen (H), Tungsten (W).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the W-H-He system developed by Bonny et al. (2014); Potential EAM2 v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	EAM potential for the W-H-He system developed by Bonny, Grigorev, and Terentyev (2014); Potential EAM2. In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.
Species The supported atomic species.	H, He, W
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/W.html#W-H-He)

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Giovanni Bonny Petr Grigorev D. Terentyev
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Bonny G, Grigorev P, Terentyev D. On the binding of nanometric hydrogen–helium clusters in tungsten. Journal of Physics: Condensed Matter. 2014;26(48):485001. doi:10.1088/0953-8984/26/48/485001 — (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] Bonny G, Grigorev P, Terentyev D. EAM potential (LAMMPS cubic hermite tabulation) for the W-H-He system developed by Bonny et al. (2014); Potential EAM2 v000. OpenKIM; 2018. doi:10.25950/e2ede53d [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. 72 Citations (60 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 . J. Wang, Z. Guo, W. Dang, and D. Liu, “Molecular dynamics investigation of the configuration and shape of helium clusters in tungsten,” Nuclear Fusion. 2020. link Times cited: 4 Abstract: The stable configuration and shape of a helium cluster in tu… read more Abstract: The stable configuration and shape of a helium cluster in tungsten are investigated with the molecular dynamics method. It is found that the configuration of the helium cluster tends to form a near-spherical polyhedron. At a high temperature, the Hen cluster for n < 100 has enough time to evolve into a spherical structure even after coalescing between two helium clusters, while the large helium cluster could retain a rod-like or other shape for a long time. The formation mechanism of fuzz on tungsten surfaces is still unclear. Whether the shape of helium clusters is reasonable in simulations may have a significant effect on the formation of fuzz. Our results provide important references for Monte Carlo simulations. read less P. Díaz-Rodríguez et al., “Highly porous tungsten for plasma-facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles,” Nuclear Fusion. 2020. link Times cited: 3 Abstract: Plasma-facing materials (PFMs) for nuclear fusion, either in… read more Abstract: Plasma-facing materials (PFMs) for nuclear fusion, either in inertial confinement fusion (ICF) or in magnetic confinement fusion (MCF) approaches, must withstand extremely hostile irradiation conditions. Mitigation strategies are plausible in some cases, but usually the best, or even the only, solution for feasible plant designs is to rely on PFMs able to tolerate these irradiation conditions. Unfortunately, many studies report a lack of appropriate materials that have a good thermomechanical response and are not prone to deterioration by means of irradiation damage. The most deleterious effects are vacancy clustering and the retention of light species, as is the case for tungsten. In an attempt to find new radiation-resistant materials, we studied tungsten hollow nanoparticles under different irradiation scenarios that mimic ICF and MCF conditions. By means of classical molecular dynamics, we determined that these particles can resist astonishingly high temperatures (up to ∼3000 K) and huge internal pressures (>5 GPa at 3000 K) before rupture. In addition, in the case of gentle pressure increase (ICF scenarios), a self-healing mechanism leads to the formation of an opening through which gas atoms are able to escape. The opening disappears as the pressure drops, restoring the original particle. Regarding radiation damage, object kinetic Monte Carlo simulations show an additional self-healing mechanism. At the temperatures of interest, defects (including clusters) easily reach the nanoparticle surface and disappear, which makes the hollow nanoparticles promising for ICF designs. The situation is less promising for MCF because the huge ion densities expected at the surface of PFMs lead to inevitable particle rupture. read less J. Wang, W. Dang, D. Liu, and Z. Guo, “Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures,” Chinese Physics B. 2020. link Times cited: 3 Abstract: The behaviors of helium cluster and self-interstitial tungst… read more Abstract: The behaviors of helium cluster and self-interstitial tungsten atom at different temperatures are investigated with molecular dynamics method. The self-interstitial tungsten atoms prefer to form crowdions which tightly binding the helium cluster at low temperature. The crowdion can change its position around the helium cluster through rotating and slipping at medium temperature, which leads to form combined crowdions or dislocation loop locating at one side of helium cluster. The combined crowdions or dislocation loop even separates from helium cluster at high temperature. It is found that the big helium cluster is more stable and it's interaction with crowdions or dislocation loop is more strong. read less P. Grigorev et al., “Molecular dynamics simulation of hydrogen and helium trapping in tungsten,” Journal of Nuclear Materials. 2018. link Times cited: 18 M. Qiu, L. Zhai, J. Cui, B. Fu, M. Li, and Q. Hou, “Diffusion behavior of hydrogen isotopes in tungsten revisited by molecular dynamics simulations,” Chinese Physics B. 2018. link Times cited: 8 P. Grigorev, D. Terentyev, G. Bonny, E. Zhurkin, G. Oost, and J. Noterdaeme, “Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics,” Journal of Nuclear Materials. 2016. link Times cited: 19 P. Grigorev, D. Terentyev, A. Bakaev, and E. E. Zhurkin, “Classical molecular dynamics simulation of the interaction of hydrogen with defects in tungsten,” Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques. 2016. link Times cited: 4 P. Grigorev, D. Terentyev, G. Bonny, E. Zhurkin, G. Oost, and J. Noterdaeme, “Interaction of hydrogen with dislocations in tungsten: An atomistic study,” Journal of Nuclear Materials. 2015. link Times cited: 32 Q.-D. Meng, L. Niu, Y. Zhang, and G. Lu, “Molecular dynamics simulations of temperature effect on tungsten sputtering yields under helium bombardment,” Science China Physics, Mechanics & Astronomy. 2017. link Times cited: 7 X.-Y. Wang et al., “Deep neural network potential for simulating hydrogen blistering in tungsten,” Physical Review Materials. 2023. link Times cited: 0 G. Samolyuk et al., “Crystallographic and temperature effects in low-energy collisions for plasma–material interactions,” Materialia. 2023. link Times cited: 0 B. Xu et al., “Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation,” Materials Research Express. 2023. link Times cited: 0 Abstract: The interaction of hydrogen and helium atoms with 1/2 〈111〉 … read more Abstract: The interaction of hydrogen and helium atoms with 1/2 〈111〉 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the outer region of the loop is attractive to the two atoms and the inner region is repulsive. Notably, the maximum binding energies are located in the core region of the dislocation loop. We have also studied the influence factors of the interaction between the dislocation loop and two atoms: free volume, lattice distortion degree, the radius and shape of the dislocation loop. The results show that large free volume benefits the retention of hydrogen and helium atoms, especially for helium. The less lattice distortion caused by the impurity atom, the more favorable for the dislocation loop to trap it. In addition, the larger dislocation loop with higher defect concentration results in stronger capture ability for the hydrogen and helium atoms. The different dislocation loop shapes lead to different binding energy distribution patterns. And the hydrogen and helium atoms tend to occupy the groove region of the concave dislocation loop. Finally, we employ the nudged elastic band theory and dynamics method to investigate the diffusion pattern of the hydrogen atom in the dislocation loop and find that the hydrogen atom tends to migrate spirally around dislocation line. Based on the obtained results, a reasonable interpretation of the interaction behaviors between the dislocation loop with hydrogen and helium atoms are discussed, which can provide essential parameters for mesoscopic scale simulations. read less H. Zhang, Y.-min Wang, J.-zhong Sun, M. Qin, and T. Stirner, “Lattice thermal conductivity of defected tungsten evaluated by equilibrium molecular dynamics simulation,” Materials Today Communications. 2023. link Times cited: 0 J. Wang et al., “Diffusion and incidence of helium on tungsten surface,” Journal of Nuclear Materials. 2023. link Times cited: 0 D. Mason, D. Nguyen-Manh, V. W. Lindblad, F. Granberg, and M. Lavrentiev, “An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten,” Journal of Physics: Condensed Matter. 2023. link Times cited: 0 Abstract: We describe the parameterization of a tungsten-hydrogen empi… read more Abstract: We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results. Particular attention has been paid to getting good elastic properties, including the relaxation volumes of small defect clusters, and to the interaction energy between hydrogen isotopes and typical irradiation-induced defects in tungsten. We conclude that the energy ordering of defects changes with the ratio of H atoms to point defects, indicating that this potential is suitable for exploring mechanisms of trap mutation, including vacancy loop to plate-like void transformations. read less H. Chen et al., “Hydrogen retention and affecting factors in rolled tungsten: Thermal desorption spectra and molecular dynamics simulations,” International Journal of Hydrogen Energy. 2023. link Times cited: 3 “The structure and energy of symmetric tilt grain boundaries in tungsten,” Journal of Nuclear Materials. 2023. link Times cited: 1 C. Ji, J. Hu, Z. Zhuang, and Y. Cui, “Atomistically-informed hardening and kinetics models of helium bubble in irradiated tungsten,” International Journal of Plasticity. 2023. link Times cited: 2 C. Petersson, A. Fredriksson, S. Melin, A. Ahadi, and P. Hansson, “A molecular dynamics study on the influence of vacancies and interstitial helium on mechanical properties of tungsten,” Journal of Nuclear Materials. 2023. link Times cited: 0 L. Yang, C. Wu, D. K. Peng, Y. J. Shen, J. Fan, and H. Gong, “Effect of Cu on strain-stress relationship of W bicrystal models with grain boundary from molecular dynamics simulation,” Vacuum. 2023. link Times cited: 0 T. Oda, “Steady-state tritium inventory in plasma-facing tungsten for fusion reactors: an effective calculation method and implications of calculation results,” Journal of Nuclear Materials. 2023. link Times cited: 0 T. Wang et al., “Neon-concentration dependent retarding effect on the recrystallization of irradiated tungsten: experimental analysis and molecular dynamics simulation,” Journal of Materials Science & Technology. 2022. link Times cited: 2 Y. Hu, P. Huang, and F. Wang, “Nanopore graphene-tungsten composite with enhanced irradiated helium atoms storage capacity,” Journal of Nuclear Materials. 2022. link Times cited: 1 R. Zheng, L. Yang, and L. Zhang, “Grain Boundary Migration as a Self-Healing Mechanism of Tungsten at High Temperature,” Metals. 2022. link Times cited: 2 Abstract: The tungsten components in nuclear fusion reactors need to w… read more Abstract: The tungsten components in nuclear fusion reactors need to withstand the radiation cascade damage caused by the neutron bombardment of high temperature and high throughput fusion reaction during service. These damages are mainly present as a high concentration of point defects and clusters, which lead to a series of problems such as irradiation-hardening and decreased thermal conductivity of materials. In this study, molecular dynamics simulations are carried out to study the dynamic interaction between grain boundaries and the void in tungsten at high temperatures (T > 2500 K). Different interatomic potentials of W were tested, and the most appropriate one was selected by the thermodynamic and kinetic properties of W. Simulation results show that the dynamic migration of grain boundary can absorb the void, but the absorption efficiency of grain boundaries is sensitive to their structural characteristics, where the high-angle GBs are more absorptive to the void than the low-angle GBs. It is found that the void absorption cannot be completely attributed to the thermal diffusion mechanism during the GB-void interaction; the dynamic migration of high-angle GBs can significantly accelerate the void absorption. This study reveals a GB migration-induced self-healing mechanism of W at high temperatures. read less J. Wang, J. Chai, W. Dang, X.-D. Pan, X. Li, and G. Luo, “Molecular dynamics study on melting point of tungsten nanostructures,” Nuclear Materials and Energy. 2022. link Times cited: 2 Y. Hu, P. Huang, and F. Wang, “Graphene distribution and structural integrity dependent irradiation resistance of graphene/tungsten composites,” Materials Today Communications. 2022. link Times cited: 4 X. Li et al., “Towards the dependence of radiation damage on the grain boundary character and grain size in tungsten: A combined study of molecular statics and rate theory,” Journal of Nuclear Materials. 2022. link Times cited: 8 A. Fraile, P. Dwivedi, G. Bonny, and T. Polcar, “Analysis of hypervelocity impacts: the tungsten case,” Nuclear Fusion. 2021. link Times cited: 3 Abstract: The atomistic mechanisms of damage initiation during high ve… read more Abstract: The atomistic mechanisms of damage initiation during high velocity (v up to 9 km s−1, kinetic energies up to 200 keV) impacts of W projectiles on a W surface have been investigated using parallel molecular-dynamics simulations involving large samples (up to 40 million atoms). Various aspects of the high velocity impacts, where the projectile and part of the target material undergo massive plastic deformation, breakup, melting, and vaporization, are analyzed. Different stages of the penetration process have been identified through a detailed examination of implantation, crater size and volume, sputtered atoms, and dislocations created by the impacts. The crater volume increases linearly with the kinetic energy for a given impactor; and the total dislocation length (TDL) increases with the kinetic energy but depends on the size of the impactor. We found that the TDL does not depend on the used interatomic potential. The results are rationalized based on the physical properties of bcc W. read less O. Lindblom, T. Ahlgren, and K. Heinola, “Molecular dynamics simulations of hydrogen isotope exchange in tungsten vacancies,” Nuclear Materials and Energy. 2021. link Times cited: 3 J. Wang, D. Liu, Z. Guo, B. He, and W. Dang, “Molecular dynamics study on the origin of fuzz structure on tungsten surface,” Journal of Nuclear Materials. 2021. link Times cited: 10 Y. Chen et al., “Energetics and diffusional properties of helium in W-Ta systems studied by a new ternary potential,” Journal of Nuclear Materials. 2021. link Times cited: 8 J. Wang, D. Liu, W. Dang, Z. Guo, and W.-H. Song, “Segregation and coalescence behavior of helium bubbles in tungsten,” Journal of Nuclear Materials. 2021. link Times cited: 12 A. Y. Hamid, J.-zhong Sun, H. Zhang, and T. Stirner, “Molecular dynamics simulation analysis of helium cluster growth conditions under tungsten surfaces,” Computational Materials Science. 2021. link Times cited: 3 H. Zhang, J.-zhong Sun, Y. Wang, T. Stirner, A. Y. Hamid, and C. Sang, “Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation,” Fusion Engineering and Design. 2020. link Times cited: 5 F.-F. Ma et al., “Collaborative motion of helium and self-interstitial atoms enhanced self-healing efficiency of irradiation-induced defects in tungsten,” Nuclear Fusion. 2020. link Times cited: 2 Abstract: Helium (He) is a typical impurity element and plays a crucia… read more Abstract: Helium (He) is a typical impurity element and plays a crucial role in the microstructural evolution in nuclear materials under irradiation. Here, we systematically investigate the interactions between He and self-interstitial atoms (SIAs) as well as their influences on the kinetic behaviors of SIAs in tungsten (W), using both first-principles and object kinetic Monte Carlo methods. It is found that there are attractive interactions between He and SIAs, which become stronger with the increasing of SIA numbers. Specifically, the He-SIA1 and He-SIA2 complexes adopt a three-dimensional (3D) migration pattern with an effective energy barrier of 0.38 and 0.61 eV, respectively, which is completely different from the 1D migration of SIAs in W (⩽0.033 eV) without He. Such an unexpected collaborative 3D motion of He-SIA complexes increases the probability of vacancy-interstitial recombination and reduces the number of surviving defects. Consequently, our calculations reveal the enhanced effect of He on the self-healing efficiency in W, which is originated from the collaborative 3D motion of He-SIA complexes. The current results can improve our fundamental understanding of the influence of He on the evolution of irradiation defects and have great implications to estimate the performance of W-PFMs in fusion environment. read less W. Q. Chen et al., “Nucleation mechanism of intra-granular blisters in tungsten exposed to hydrogen plasma,” Scripta Materialia. 2020. link Times cited: 11 M. Ye, J. Zhan, S. Mao, Z. Liu, and Y. Ding, “Simulation study of evolution of helium induced defects in bulk tungsten,” Fusion Engineering and Design. 2020. link Times cited: 2 M. Abu-Shams, J. Moran, and I. Shabib, “Displacement cascade evolution in tungsten with pre-existing helium and hydrogen clusters: a molecular dynamics study,” International Journal of Materials Research. 2020. link Times cited: 0 Abstract: The effects of radiation damage on bcc tungsten with preexis… read more Abstract: The effects of radiation damage on bcc tungsten with preexisting helium and hydrogen clusters have been investigated in a high-energy environment via a comprehensive molecular dynamics simulation study. This research determines the interactions of displacement cascades with helium and hydrogen clusters integrated into a tungsten crystal generating point defect statistics. Helium or hydrogen clusters of atoms~0.1% of the total number of atoms have been randomly distributed within the simulation model and primary knock-on-atom (PKA) energies of 2.5, 5, 7.5 and 10 keV have been used to generate displacement cascades. The simulations quantify the extent of radiation damage during a simulated irradiation cycle using the Wigner-Seitz point defect identification technique. The generated point defects in crystals with and without pre-existing helium/hydrogen defects exhibit a power relationship with applied PKA energy. The point defects are classified by their atom type, defect type, and distribution within the irradiated model. The presence of pre-existing helium and hydrogen clusters significantly increases the defects (5 - 15 times versus pure tungsten models). The vacancy composition is primarily tungsten (e. g., ~70% at 2.5 keV) in models with pre-existing helium, but the interstitials are primarily He (e. g., ~89% at 10 keV). On the other hand, models with pre-existing hydrogen have a vacancy composition that is primarily tungsten (more than 90% irrespective of PKA energy), and the interstitial composition is more balanced between tungsten (average 46%) and hydrogen (average 54%) interstitials across the PKA range. The distribution of the atoms reveals that the tungsten point defects prefer to reside close to the position of cascade initiation, but helium or hydrogen defects reside close to the positions where clusters are built. read less Y. Li, Q. Zheng, L. Wei, C. Zhang, and Z. Zeng, “A review of surface damage/microstructures and their effects on hydrogen/helium retention in tungsten,” Tungsten. 2020. link Times cited: 27 J. Zhan, M. Ye, S. Mao, J. Ren, and X. Xu, “Simulation study of evolution of helium bubbles in bulk tungsten,” Fusion Engineering and Design. 2019. link Times cited: 7 B. Fu, M. Qiu, J. Cui, M. Li, J. Wang, and Q. Hou, “Trapping and detrapping process of hydrogen in tungsten divacancy: A molecular dynamics study,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 1 B. Fu, M. Qiu, L. Zhai, A. Yang, and Q. Hou, “Molecular dynamics studies of low-energy atomic hydrogen cumulative bombardment on tungsten surface,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 9 A. Y. Hamid, J.-zhong Sun, H. Zhang, A. S. Jadon, and T. Stirner, “Molecular dynamics simulations of helium clustering and bubble growth under tungsten surfaces,” Computational Materials Science. 2019. link Times cited: 12 L. Yang, Z. Bergstrom, and B. Wirth, “Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten,” Journal of Nuclear Materials. 2018. link Times cited: 17 W. Chen et al., “Characterization of dose dependent mechanical properties in helium implanted tungsten,” Journal of Nuclear Materials. 2018. link Times cited: 23 B. Fu, M. Qiu, J. Cui, M. Li, and Q. Hou, “The trapping and dissociation process of hydrogen in tungsten vacancy: A molecular dynamics study,” Journal of Nuclear Materials. 2018. link Times cited: 13 J. Hou et al., “Predictive model of hydrogen trapping and bubbling in nanovoids in bcc metals,” Nature Materials. 2018. link Times cited: 75 Y. Zhou, X. Tao, Q. Hou, and Y. Ouyang, “Molecular Dynamics Simulations of Atoms Diffusion in Solid,” Diffusion Foundations. 2018. link Times cited: 0 Abstract: Molecular dynamics (MD) simulations, which treat atoms as po… read more Abstract: Molecular dynamics (MD) simulations, which treat atoms as point particles and trace their individual trajectories, are always employed to investigate the transport properties of a many-body system. The diffusion coefficients of atoms in solid can be obtained by the Einstein relation and the Green-Kubo relation. An overview of the MD simulations of atoms diffusion in the bulk, surface and grain boundary is provided. We also give an example of the diffusion of helium in tungsten to illustrate the procedure, as well as the importance of the choice of interatomic potentials. MD simulations can provide intuitive insights into the atomic mechanisms of diffusion. read less G. Bonny, N. Castin, M. I. Pascuet, Y. Çelik, and G. Cruz, “Exact mean field concept to compute defect energetics in random alloys on rigid lattices,” Physica B-condensed Matter. 2017. link Times cited: 4 A. Bakaev, D. Terentyev, P. Grigorev, M. Posselt, and E. Zhurkin, “Ab initio study of interaction of helium with edge and screw dislocations in tungsten,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 18 P. Grigorev, A. Bakaev, D. Terentyev, G. Oost, J. Noterdaeme, and E. Zhurkin, “Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2017. link Times cited: 14 Z. Chen, L. Kecskes, K. Zhu, and Q. Wei, “Atomistic simulations of the effect of embedded hydrogen and helium on the tensile properties of monocrystalline and nanocrystalline tungsten,” Journal of Nuclear Materials. 2016. link Times cited: 30 A. Bakaeva et al., “Dislocation-mediated trapping of deuterium in tungsten under high-flux high-temperature exposures,” Journal of Nuclear Materials. 2016. link Times cited: 14 F. Zhou et al., “New interatomic potentials for studying the behavior of noble gas atoms in tungsten,” Journal of Nuclear Materials. 2015. link Times cited: 15 P. Piaggi et al., “Hydrogen diffusion and trapping in nanocrystalline tungsten,” Journal of Nuclear Materials. 2015. link Times cited: 43 Q.-Y. Ren et al., “Revealing the synergistic effect of invisible helium clusters in helium irradiation hardening in tungsten,” Scripta Materialia. 2022. link Times cited: 4 B. Fu, M. Qiu, J. Cui, J. Wang, and Q. Hou, “Diffusion, Trapping, and Dissociation Behaviours of Helium at the Σ5 Grain Boundary in Tungsten: A Molecular Dynamics Study,” Journal of Nuclear Materials. 2021. link Times cited: 9 M. Qiu, A. Yang, L. Zhai, B. Fu, and Q. Hou, “The calculation of the dissociation of hydrogen from helium clusters in tungsten,” Journal of Nuclear Materials. 2020. link Times cited: 4 B. Fu, J. Wang, M. Qiu, and H. Wang, “Retention/reflection of hydrogen and surface evolution during cumulative bombardment of low-energy hydrogen on tungsten: A molecular dynamics study,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2020. link Times cited: 6 Y. G. Osetsky and D. Rodney, “Atomic-Level Dislocation Dynamics in Irradiated Metals,” Comprehensive Nuclear Materials. 2020. link Times cited: 8 С. Волегов, Р. М. Герасимов, and Р. П. Давлятшин, “MODELS OF MOLECULAR DYNAMICS: A REVIEW OF EAM-POTENTIALS. PART 2. POTENTIALS FOR MULTI-COMPONENT SYSTEMS.” 2018. link Times cited: 1 Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликова… read more Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликована: 29 июня 2018 г. В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике – вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь – бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди – как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe–Ni–Cr, W–H– He или U–Mo–Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов. read less L. Reali, M. Gilbert, M. Boleininger, and S. Dudarev, “Intense γ -Photon and High-Energy Electron Production by Neutron Irradiation: Effects of Nuclear Excitations on Reactor Materials,” PRX Energy. 2022. link Times cited: 1 Abstract: The effects of neutron irradiation on materials are often in… read more Abstract: The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, there is a remarkable two-step process, strongly pronounced in the medium-weight and heavy elements. This process involves the generation of energetic {\gamma} photons in nonelastic collisions of neutrons with atomic nuclei, achieved via capture and inelastic reactions. Subsequently, high-energy electrons are excited through the scattering of {\gamma} photons by the atomic electrons. We derive and validate equations enabling a fast and robust evaluation of photon and electron fluxes produced by the neutrons in the bulk of materials. The two-step n-{\gamma}-e scattering creates a nonequilibrium dynamically fluctuating steady-state population of high-energy electrons, with the spectra of photon and electron energies extending well into the mega-electron-volt range. This stimulates vacancy diffusion through electron-triggered atomic recoils, primarily involving vacancy-impurity dissociation, even if thermal activation is ineffective. Tungsten converts the energy of fusion or fission neutrons into a flux of {\gamma} radiation at the conversion efficiency approaching 99%, with implications for structural materials, superconductors, and insulators, as well as phenomena like corrosion, and helium and hydrogen isotope retention. read less N. Mathew, D. Perez, and E. Martínez, “Atomistic simulations of helium, hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten,” Nuclear Fusion. 2020. link Times cited: 7 Abstract: Tritium retention and microstructural modifications due to h… read more Abstract: Tritium retention and microstructural modifications due to helium accumulation are two of the main concerns regarding plasma-facing materials in fusion applications. Crystal defects in tungsten (W), such as grain boundaries and dislocations, can serve as traps or channels for diffusion of hydrogen (H) and helium (He), and, as such, can affect the transport of these species. In this work, we study the diffusion of hydrogen, helium and self-interstitial atoms (SIA) inside screw and edge dislocations in W using molecular dynamics simulations. Stable sites for interstitials in dislocations are identified using a free-volume analysis and energy barriers for diffusion are predicted using a combination of the nudged elastic band (NEB) method and finite temperature molecular dynamics simulations. Overall, the simulations predict higher energetic barriers for He and H diffusion in both screw and edge dislocations compared to the bulk. However, the diffusion mechanism in both dislocations are shown to differ: simulations predict that interstitials are constrained to move in short channels inside the edge dislocation core so that long-range diffusion along the dislocation line happens only with the motion of the dislocation. In contrast, 1D diffusion of the interstitial along the dislocation core, independent of dislocation motion, is observed for screw dislocations. read less D. Mason, D. Nguyen-Manh, M. Marinica, R. Alexander, A. Sand, and S. Dudarev, “Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten,” Journal of Applied Physics. 2018. link Times cited: 32 Abstract: The low-energy structures of irradiation-induced defects in … read more Abstract: The low-energy structures of irradiation-induced defects in materials have been studied extensively over several decades, as these determine the available modes by which a defect can diffuse or relax, and how the microstructure of an irradiated material evolves as a function of temperature and time. Consequently, many studies concern the relative energies of possible defect structures, and empirical potentials are commonly fitted to or evaluated with respect to these. But recently [S. L. Dudarev et al., Nucl. Fusion 58, 126002 (2018)], we have shown that other parameters of defects not directly related to defect energies, namely, their elastic dipole tensors and relaxation volumes, determine the stresses, strains, and swelling of reactor components under irradiation. These elastic properties of defects have received comparatively little attention. In this study, we compute relaxation volumes of irradiation-induced defects in tungsten using empirical potentials and compare to density functional theory results. Different empirical potentials give different results, but some clear potential-independent trends can be identified. We show that the relaxation volume of a small defect cluster can be predicted to within 10% from its point-defect count. For larger defect clusters, we provide empirical fits as a function of defect cluster size. We demonstrate that the relaxation volume associated with a single primary-damage cascade can be estimated from the primary knock-on atom energy. We conclude that while annihilation of defects invariably reduces the total relaxation volume of the cascade debris, there is still no conclusive verdict about whether coalescence of defects reduces or increases the total relaxation volume. read less D. Mason, D. Nguyen-Manh, and C. Becquart, “An empirical potential for simulating vacancy clusters in tungsten,” Journal of Physics: Condensed Matter. 2017. link Times cited: 50 Abstract: We present an empirical interatomic potential for tungsten, … read more Abstract: We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100–1300 K, the temperature range generally associated with stage IV recovery. read less A. D. Backer et al., “Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten,” Physica Scripta. 2017. link Times cited: 13 Abstract: In a fusion tokamak, the plasma interacts with the metallic … read more Abstract: In a fusion tokamak, the plasma interacts with the metallic wall and the divertor. Hydrogen isotopes penetrate and diffuse into the material and interact with defects where they are trapped. Neutrons produced by the fusion reactions in the plasma are stopped in the material, creating defects, including vacancy and interstitial clusters, and dislocation loops. The trapping of hydrogen in vacancies has been extensively investigated. In our recent paper (De Backer et al 2017 Nucl. Fusion), we proposed a multi-scale model for H trapping and accumulation around interstitial defects, dislocation loops and dislocation lines. These defects create a long-range elastic field that attracts and may retain H atoms. A two-shell model with a short-range core region and a long-range elastic shell has been parameterized using a database of density functional theory (DFT) calculations. This model gives the number of H atoms forming the Cottrell atmosphere of a defect at finite temperature. In this paper, we present new DFT calculations of large dislocation loops decorated with up to 80 H, and explore our two-shell model in fusion relevant conditions. We conclude that large dislocation loops and edge dislocations can trap a significant number of hydrogen atoms in the core at temperatures up to 800 K, and also in the elastic field if the background hydrogen concentration is high. read less A. Bakaev, P. Grigorev, D. Terentyev, A. Bakaeva, E. Zhurkin, and Y. Mastrikov, “Trapping of hydrogen and helium at dislocations in tungsten: an ab initio study,” Nuclear Fusion. 2017. link Times cited: 36 Abstract: The interaction of H or He atoms with a core of edge and scr… read more Abstract: The interaction of H or He atoms with a core of edge and screw dislocations (SDs), with Burgers vector a0/2〈111〉, is studied by means of ab initio calculations. The results show that the edge dislocations are stronger traps for H and He compared to the SDs, while the H/He affinity to both types of dislocation is significantly weaker than to a single vacancy. The lowest energy atomic configurations are rationalized on the basis of the charge density distribution and elasticity theory considerations. The results obtained contribute to the rationalization of the thermal desorption spectroscopy analysis by attributing certain peaks of the release of plasma components to the detrapping from dislocations. Complementary molecular statics (MS) calculations are performed to validate the accuracy of the recently developed W–H–He embedded atom method (EAM) and bond-order potentials. It is revealed that the EAM potential can reproduce correctly the magnitude of the interaction of H with both dislocations as compared to the ab initio results. All the potentials underestimate significantly the He-dislocation interaction and cannot describe correctly the lowest energy positions for H and He around the dislocation core. The reason for the discrepancy between ab initio and the MS results is rationalized by the analysis of the fully relaxed atomic configurations. read less L.-F. Wang, X. Shu, G. Lu, and F. Gao, “Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten,” Journal of Physics: Condensed Matter. 2017. link Times cited: 20 Abstract: An embedded-atom method potential has been developed for mod… read more Abstract: An embedded-atom method potential has been developed for modeling hydrogen in body-centered-cubic (bcc) tungsten by fitting to an extensive database of density functional theory (DFT) calculations. Comprehensive evaluations of the new potential are conducted by comparing various hydrogen properties with DFT calculations and available experimental data, as well as all the other tungsten–hydrogen potentials. The new potential accurately reproduces the point defect properties of hydrogen, the interaction among hydrogen atoms, the interplay between hydrogen and a monovacancy, and the thermal diffusion of hydrogen in tungsten. The successful validation of the new potential confirms its good reliability and transferability, which enables large-scale atomistic simulations of tungsten–hydrogen system. The new potential is afterward employed to investigate the interplay between hydrogen and other defects, including [1 1 1] self-interstitial atoms (SIAs) and vacancy clusters in tungsten. It is found that both the [1 1 1] SIAs and the vacancy clusters exhibit considerable attraction for hydrogen. Hydrogen solution and diffusion in strained tungsten are also studied using the present potential, which demonstrates that tensile (compressive) stress facilitates (impedes) hydrogen solution, and isotropic tensile (compressive) stress impedes (facilitates) hydrogen diffusion while anisotropic tensile (compressive) stress facilitates (impedes) hydrogen diffusion. read less L. Vlček, W. Sun, and P. Kent, “Combining configurational energies and forces for molecular force field optimization.,” The Journal of chemical physics. 2017. link Times cited: 11 Abstract: While quantum chemical simulations have been increasingly us… read more Abstract: While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method. read less S. Markelj, T. Schwarz-Selinger, and A. Založnik, “Hydrogen isotope accumulation in the helium implantation zone in tungsten,” Nuclear Fusion. 2017. link Times cited: 34 Abstract: The influence of helium (He) on deuterium (D) transport and … read more Abstract: The influence of helium (He) on deuterium (D) transport and retention was studied experimentally in tungsten (W). Helium was implanted 1 µm deep into W to a maximum calculated concentration of 3.4 at.%. To minimize the influence of displacement damage created during the He implantation on D retention, so-called self-damaged W was used. W was damaged by 20 MeV W ion bombardment and defects were populated by low-temperature D plasma at room temperature before He implantation. Deuterium depth profiling was performed in situ during isochronal annealing in the temperature range from 300 K to 800 K. It is shown for the first time unambiguously that He attracts D and locally increases D trapping. Deuterium retention increased by a factor of two as compared to a non-He implanted W reference after sample annealing at 450 K. Rate equation modelling can explain the measured D depth profiles quantitatively when keeping the de-trapping parameters unchanged but only increasing the number of traps in the He zone. This bolsters the confidence in the theoretical calculations predicting that more hydrogen isotopes can be stored around a He cluster zone. read less G. Bonny, A. Bakaev, D. Terentyev, and Y. Mastrikov, “Interatomic potential to study plastic deformation in tungsten-rhenium alloys,” Journal of Applied Physics. 2017. link Times cited: 38 Abstract: In this work, an interatomic potential for the W-Re system i… read more Abstract: In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (σ- and χ-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700–1500 K). As a conclusion, the presented potential provides an exce... read less A. D. Backer et al., “Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten,” Nuclear Fusion. 2017. link Times cited: 42 Abstract: In a fusion tokamak, the plasma of hydrogen isotopes is in c… read more Abstract: In a fusion tokamak, the plasma of hydrogen isotopes is in contact with tungsten at the surface of a divertor. In the bulk of the material, the hydrogen concentration profile tends towards dynamic equilibrium between the flux of incident ions and their trapping and release from defects, either native or produced by ion and neutron irradiation. The dynamics of hydrogen exchange between the plasma and the material is controlled by pressure, temperature, and also by the energy barriers characterizing hydrogen diffusion in the material, trapping and de-trapping from defects. In this work, we extend the treatment of interaction of hydrogen with vacancy-type defects, and investigate how hydrogen is trapped by self-interstitial atom defects and dislocations. The accumulation of hydrogen on dislocation loops and dislocations is assessed using a combination of density functional theory (DFT), molecular dynamics with empirical potentials, and linear elasticity theory. The equilibrium configurations adopted by hydrogen atoms in the core of dislocations as well as in the elastic fields of defects, are modelled by DFT. The structure of the resulting configurations can be rationalised assuming that hydrogen atoms interact elastically with lattice distortions and that they interact between themselves through short-range repulsion. We formulate a two-shell model for hydrogen interaction with an interstitial defect of any size, which predicts how hydrogen accumulates at defects, dislocation loops and line dislocations at a finite temperature. We derive analytical formulae for the number of hydrogen atoms forming the Cottrell atmosphere of a mesoscopic dislocation loop or an edge dislocation. The solubility of hydrogen as a function of temperature, pressure and the density of dislocations exhibits three physically distinct regimes, dominated by the solubility of hydrogen in a perfect lattice, its retention at dislocation cores, and trapping by long-range elastic fields of dislocations. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_626183701337_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000
DOI	10.25950/e2ede53d https://doi.org/10.25950/e2ede53d https://commons.datacite.org/doi.org/10.25950/e2ede53d
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.35752e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

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

Species: W

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: He

Species: W

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: He

Species: W

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.

Species: W

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: H

Species: He

Species: W

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: He

Species: W

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: W

Cubic Crystal Basic Properties Table

Species: H

Species: He

Species: W

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

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	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)
Cohesive energy versus lattice constant curve for bcc Helium		view	3555
Cohesive energy versus lattice constant curve for sc Helium		view	3739

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 W v004	view	9111
Cohesive energy versus lattice constant curve for diamond He v004	view	9120
Cohesive energy versus lattice constant curve for diamond W v004	view	10896
Cohesive energy versus lattice constant curve for fcc He v004	view	10749
Cohesive energy versus lattice constant curve for fcc W v004	view	9031
Cohesive energy versus lattice constant curve for sc W v004	view	9111

DislocationCoreEnergyCubic__TD_452950666597_002

Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002

Creators:
Contributor: qyc081025
Publication Year: 2023
DOI: https://doi.org/10.25950/ebecf626

This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. First, it generates several periodic atomistic supercells containing a dislocation dipole. 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. The supercell is increased in size until the disolcation core energy converges. Finally, after checking the independence of the results from the simulation cell geometry, the dislocation core energies are determined for each dislocation core radius.

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)
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 0] v000	view	6563857
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 1] v000	view	6114791
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 2] v000	view	4366358
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 3] v000	view	26410618
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 4] v000	view	12531453
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 5] v000	view	44035985
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 6] v000	view	44686204
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, 7] v000	view	191050130
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 3] v000	view	21039152
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 5] v000	view	90664897
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, -1] v000	view	125391138
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, -3] v000	view	258960919

ElasticConstantsCubic__TD_011862047401_004

Elastic constants for cubic crystals at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 H at zero temperature	view	2382
Elastic constants for bcc He at zero temperature	view	2786
Elastic constants for fcc H at zero temperature	view	3225
Elastic constants for sc H at zero temperature	view	3152
Elastic constants for sc He at zero temperature	view	3409

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 W at zero temperature v006	view	6174
Elastic constants for diamond He at zero temperature v001	view	4926
Elastic constants for diamond W at zero temperature v001	view	7389
Elastic constants for fcc He at zero temperature v006	view	4351
Elastic constants for fcc W at zero temperature v006	view	2175
Elastic constants for sc W at zero temperature v006	view	1855

ElasticConstantsHexagonal__TD_612503193866_003

Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

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 H at zero temperature		view	3335

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 He at zero temperature v004		view	2388
Elastic constants for hcp W at zero temperature v004		view	2579

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 HW in AFLOW crystal prototype A2B_oP12_62_2c_c v002	view	69792
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A3B_mP8_11_3e_e v002	view	85915
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A5B_oP12_51_eij_f v002	view	71412
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A6B_mC28_12_6i_i v002	view	305157
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_cF4_225_a v002	view	94897
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_a v002	view	93056
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v002	view	52193
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_cI2_229_a v002	view	84516
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v002	view	58451
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cP8_223_ac v002	view	90038
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP1_191_a v002	view	79584
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v002	view	286531
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP2_194_c v002	view	73768
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002	view	93631
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v002	view	69056
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype AB_hP4_194_a_c v002	view	89007

LatticeConstantCubicEnergy__TD_475411767977_005

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9

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 H	view	1393
Equilibrium zero-temperature lattice constant for bcc He	view	1539
Equilibrium zero-temperature lattice constant for diamond H	view	1613
Equilibrium zero-temperature lattice constant for fcc H	view	1429
Equilibrium zero-temperature lattice constant for sc H	view	1283
Equilibrium zero-temperature lattice constant for sc He	view	1503

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 W v007	view	2175
Equilibrium zero-temperature lattice constant for diamond He v007	view	4031
Equilibrium zero-temperature lattice constant for diamond W v007	view	3519
Equilibrium zero-temperature lattice constant for fcc He v007	view	4127
Equilibrium zero-temperature lattice constant for fcc W v007	view	2975
Equilibrium zero-temperature lattice constant for sc W v007	view	2207

LatticeConstantHexagonalEnergy__TD_942334626465_004

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 H		view	11216

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 He v005		view	36357
Equilibrium lattice constants for hcp W v005		view	22699

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 bcc W at 293.15 K under a pressure of 0 MPa v002		view	530583

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 bcc W v004		view	15643

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 bcc W		view	230359
Monovacancy formation energy and relaxation volume for hcp He		view	605676

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 bcc W		view	3206246
Vacancy formation and migration energy for hcp He		view	25576572

Errors

DislocationCoreEnergyCubic__TD_452950666597_002

Test	Error Categories	Link to Error page
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [0, 0, 1] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -1] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [1, 1, -2] v000	other	view
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for HW in AFLOW crystal prototype A5B_oP12_28_c2d_c v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_007

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc H v007	other	view
Equilibrium zero-temperature lattice constant for bcc He v007	other	view
Equilibrium zero-temperature lattice constant for diamond H v007	other	view
Equilibrium zero-temperature lattice constant for fcc H v007	other	view
Equilibrium zero-temperature lattice constant for sc H v007	other	view
Equilibrium zero-temperature lattice constant for sc He v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp H v005	other	view

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Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

Files

CMakeLists.txt
LICENSE
kimprovenance.edn
kimspec.edn
potential-WHHe-EAM2.eam.alloy

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EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000.txz	Tar+XZ	Linux and OS X archive
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This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.

EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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