EAM potential (LAMMPS cubic hermite tabulation) for the W-Re system developed by Bonny et al. (2017) v000

Giovanni Bonny; A. Bakaev; D. Terentyev; Yuri Mastrikov

doi:10.25950/6b42b97f

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EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000

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Interatomic potential for Rhenium (Re), Tungsten (W).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the W-Re system developed by Bonny et al. (2017) 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-Re system developed by Bonny et al. (2017). 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.	Re, 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-Re)

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Giovanni Bonny A. Bakaev D. Terentyev Yuri Mastrikov
Published on KIM	2018
How to Cite	Click here to download this 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. 34 Citations (28 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. Sublet et al., “Neutron-induced damage simulations: Beyond defect production cross-section, displacement per atom and iron-based metrics,” The European Physical Journal Plus. 2019. link Times cited: 22 A. M. Kazakov et al., “Interaction of edge dislocations with voids in tungsten,” Tungsten. 2023. link Times cited: 0 M. Hu et al., “Shock response of single crystal rhenium: Effect of crystallographic orientation,” Journal of Materials Research and Technology. 2023. link Times cited: 0 T. Karafi, A. Tahiri, M. Idiri, and B. Boubeker, “Effect of concentration of rhenium and temperature on mechanical properties in tungsten-rhenium alloy: A molecular dynamics study,” Materials Today: Proceedings. 2023. link Times cited: 0 T.-R. Yang et al., “Influence of rhenium-decorated dislocation loops on edge dislocation gliding in tungsten,” Scripta Materialia. 2023. link Times cited: 0 Y. Ma et al., “Unraveling the Atomic Shuffles of Twinning Nucleation in Hexagonal Close-Packed Rhenium Nanocrystals.,” Nano letters. 2023. link Times cited: 0 Abstract: Reining in deformation twinning is crucial for the mechanica… read more Abstract: Reining in deformation twinning is crucial for the mechanical properties of hexagonal close-packed (HCP) metals and hinges on an explicit understanding of the twinning nucleation mechanism. Unfortunately, it is often suggested rather than conclusively demonstrated that twinning nucleation can be mediated by pure atomic shuffles. Herein, by utilizing in situ high-resolution transmission electron microscopy, we have dissected the atomic shuffling mechanism during the {101̅2} twinning nucleation in rhenium nanocrystals, which revealed the emergence of an intermediate body-centered tetragonal (BCT) structure. Specifically, the double-layered prismatic planes initially shuffle into single-layered {11̅0}BCT planes; subsequently, adjacent {22̅0}BCT planes shuffle in opposite directions to form the basal planes of the twin embryo. This shuffling mechanism is further corroborated by molecular dynamic simulations. The finding provides direct evidence of shuffle-dominated twinning nucleation with atomic details that may lead to better control of this critical twinning mode in HCP metals. read less M. I. Pascuet, J. R. Fernández, N. Castin, and G. Bonny, “The strong hardening effect of Re segregation on edge dislocation lines in W,” Computational Materials Science. 2023. link Times cited: 0 T. Karafi, A. Tahiri, H. Chabba, M. Idiri, and B. Boubeker, “Effect of Grain-Size in Nanocrystalline Tungsten on Hardness and Dislocation Density: A Molecular Dynamics Study,” Crystals. 2023. link Times cited: 1 Abstract: We have simulated a series of nanoindentation experiments on… read more Abstract: We have simulated a series of nanoindentation experiments on nanocrystalline tungsten specimens using a combination of molecular dynamics simulations and the embedded atom method potential. The research aimed to investigate the impact of grain size on the mechanical properties of tungsten. Nanoindentation is a technique used to measure the mechanical properties of materials at a small scale. In this study, the researchers varied the grain size of the tungsten specimens, ranging from 7.9 to 10.5 nanometers. They also applied a loading rate of 3 angstroms per picosecond at a temperature of 300 Kelvin. The study found that as the grain size increased, the hardness increased, and the elastic modulus decreased. Hardness is a measure of a material’s resistance to deformation, and the elastic modulus is a measure of a material’s stiffness. The findings suggest that as the grain size of tungsten increases, the material becomes harder but less stiff. Additionally, the study explored the ways in which nanocrystalline tungsten deformed during nanoindentation. The researchers found that the deformation of the material was primarily due to dislocation activity, which is consistent with previous research on the topic. Overall, the findings of this research provide valuable insights into the mechanical properties of nanocrystalline tungsten and the ways in which the material deforms under stress. These findings could have practical applications in the development of materials for use in various industries. read less L. Liu et al., “Displacement cascades database from molecular dynamic simulations in tungsten,” Journal of Nuclear Materials. 2023. link Times cited: 1 X.-T. Li, X. Tang, and Y.-F. Guo, “Grain Boundary-Mediated Reduction of Radiation Defects in Different W-Based Alloys,” Metals and Materials International. 2023. link Times cited: 0 M. Wu, Y. Zhang, Z. Wang, K. Qiu, Y. Shi, and C. Ge, “Theoretical investigation on yttrium clustering in tungsten grain boundary region and strengthening effect,” Journal of Applied Physics. 2022. link Times cited: 1 Abstract: We have systematically investigated the solution and aggrega… read more Abstract: We have systematically investigated the solution and aggregation behaviors of yttrium (Y) on symmetrically inclined tungsten (W) grain boundary (GB) [Formula: see text](310)/[001] by first-principles simulation. It is found that the most stable site for Y is located on the GB plane, and the solution energy of the Y substitutional site increases with increasing the distance from the GB plane. The charge redistribution of Y atoms is positively correlated with the solution energy, i.e., the deviation of the electrons of Y atoms is beneficial to its solution in the W–GB system. Further, the segregation of multiple Y atoms in the W–GB is clearly observed, where the Y atoms preferentially occupy the GB plane substitutional sites. The alloying Y atoms at the GB plane sites can effectively strengthen the GB when the concentration is less than 3.367%. The stronger binding energy of W–Y than the binding energy of W–W in the GB region is the main factor for the strengthening of the GB. read less X. Huang et al., “Effect of Re aggregation doping configurations on the thermal and mechanical properties of W-Re alloys:A molecular dynamics study,” Journal of Nuclear Materials. 2022. link Times cited: 2 P. Hiremath, S. Melin, E. Bitzek, and P. Olsson, “Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten,” Computational Materials Science. 2022. link Times cited: 14 Y. Osetsky, “Strengthening of tungsten by coherent rhenium precipitates formed during low fluence irradiation,” Tungsten. 2021. link Times cited: 2 H. Haouas, A. Khmich, A. Samiri, L. E. Atouani, K. Sbiaai, and A. Hasnaoui, “On the structural changes and glass transition temperature relationship during the formation of Re-W metallic glasses,” Journal of Non-crystalline Solids. 2020. link Times cited: 8 N. Castin, P. Dwivedi, L. Messina, A. Bakaev, D. Terentyev, and G. Bonny, “The effect of rhenium on the diffusion of small interstitial clusters in tungsten,” Computational Materials Science. 2020. link Times cited: 12 Y. Chen, X. Liao, N. Gao, W. Hu, F. Gao, and H. Deng, “Interatomic potentials of W–V and W–Mo binary systems for point defects studies,” Journal of Nuclear Materials. 2020. link Times cited: 13 L. Liu et al., “Evaluation of tungsten interatomic potentials for radiation damage simulations,” Tungsten. 2020. link Times cited: 10 H. Liu, C. Xu, C. Liu, G. He, T. Yu, and Y. Li, “Probing the indentation induced nanoscale damage of rhenium,” Materials & Design. 2020. link Times cited: 7 G. Bonny, A. Bakaev, and D. Terentyev, “Assessment of hardening due to non-coherent precipitates in tungsten-rhenium alloys at the atomic scale,” Scientific Reports. 2019. link Times cited: 7 K. Wu, X. Chen, Q. Zhang, D. Li, S. Wang, and X. Fan, “Strengthening effect of rhenium on different substitution positions of tungsten nanofilm at high temperature: DFT and molecular dynamics simulation,” Materials Research Express. 2019. link Times cited: 0 Abstract: Tungsten-rhenium (W-Re) alloys have excellent high-temperatu… read more Abstract: Tungsten-rhenium (W-Re) alloys have excellent high-temperature properties due to the solution strengthening of Re. However, the best strengthening position of Re in W-Re alloy at high temperature is not clear. Therefore, the effects of Re on the high-temperature properties of nano-polycrystalline W-Re film were carried out by using molecular dynamics (MD) simulation and density functional theory (DFT). Our calculated results show that Re atoms at all doping positions can increase the strength and plasticity of the W matrix, the yield strength increased from 18.81 GPa to a maximum of 22.14 GPa, and the yield strain increased from 4.06% to a maximum of 5.46%, because the deformation of the GBAZ increased, resulting in higher plastic hardening and Re changes the directionality of valence electron transfer of W atoms. Among all enhancement sites, the grain boundary affected zone (GBAZ) solid solution (Re atoms distribute in the GBAZ, and there is no Re atom in the grain interior) has the best effect on the yield strength, but based on such model when Re atoms’ amount in the grain interior (GI) increased, the yield strength decreased, and the yield strain slightly improved. It is because a contraction force toward the GI is generated when Re dissolves in it, which weakens the strengthening effect of GBAZ solid solution on GBs. In contrast, the GB strengthening energy increases while the bond length at the GBs decreases when more Re atoms dissolve in the GBAZ. Furthermore, the voids in GBs are significantly reduced, and more voids can be held in GBs during the tensile process. The study is helpful to understand the strengthening mechanism of W-Re alloys. read less Y. Chen et al., “The interactions between rhenium and interstitial-type defects in bulk tungsten: A combined study by molecular dynamics and molecular statics simulations,” Journal of Nuclear Materials. 2019. link Times cited: 30 Y.-H. Li, F.-F. Ma, F. Yue, Q.-Y. Ren, H.-B. Zhou, and G. Lu, “Radiation-induced precipitation of transmutation elements rhenium/osmium and their effects on hydrogen behavior in tungsten,” Progress in Natural Science: Materials International. 2019. link Times cited: 9 Y. Chen et al., “New interatomic potentials of W, Re and W-Re alloy for radiation defects,” Journal of Nuclear Materials. 2018. link Times cited: 54 N. Castin, G. Bonny, A. Bakaev, C. Ortiz, A. Sand, and D. Terentyev, “Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities,” Journal of Nuclear Materials. 2018. link Times cited: 38 G. Bonny, N. Castin, A. Bakaev, and D. Terentyev, “Kinetic Monte Carlo model for 1-D migration in a field of strong traps: Application to self-interstitial clusters in W-Re alloys,” Computational Materials Science. 2018. link Times cited: 13 C.-H. Huang, M. Gilbert, and J. Marian, “Simulating irradiation hardening in tungsten under fast neutron irradiation including Re production by transmutation,” Journal of Nuclear Materials. 2018. link Times cited: 33 Y. G. Osetsky and D. Rodney, “Atomic-Level Dislocation Dynamics in Irradiated Metals,” Comprehensive Nuclear Materials. 2020. link Times cited: 8 X. Wang, Y. Wang, L. Zhang, F. Dai, and H. Wang, “A tungsten deep neural-network potential for simulating mechanical property degradation under fusion service environment,” Nuclear Fusion. 2021. link Times cited: 14 Abstract: Tungsten is a promising candidate material in fusion energy … read more Abstract: Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of tungsten under harsh and complex service environments. The interatomic potential used in the MD simulations is required to accurately describe a wide spectrum of relevant defect properties, which is by far challenging to the existing interatomic potentials. In this paper, we propose a new three-body embedding descriptor and hybridize it into the deep-potential (DP) framework, an end-to-end deep learning interatomic potential model. The potential model for tungsten, named DP-HYB, is trained with a database constructed by the concurrent learning method. The DP-HYB model is able to accurately predict elastic constants, stacking fault energy, the formation energies of free surfaces, and point defects, which are considered in the training dataset. It also accurately evaluates the formation energies of grain boundaries and prismatic loops, the core structure of screw dislocation, the Peierls barrier, and the transition path of the screw dislocation migration, which do not explicitly present in the training dataset. The DP-HYB is a good candidate for the atomistic simulations of tungsten property deterioration, especially those involving the mechanical property degradation under the harsh fusion service environment. read less F. Jiang et al., “Thermoelectric properties of p-type polycrystalline Bi0.8Sb0.8In0.4Se3,” Applied Physics Letters. 2021. link Times cited: 3 Abstract: Achieving both n-type and p-type performance in one thermoel… read more Abstract: Achieving both n-type and p-type performance in one thermoelectric material family is of great benefit for the thermoelectric device due to the comparable mechanical properties. Bi2Se3 shows strong n-type behavior due to the intrinsic Se vacancy. Herein, we reported a p-type poly-crystalline Bi0.8Sb0.8In0.4Se3 material, which has the same crystalline structure as Bi2Te3, with an intrinsic Seebeck coefficient of 500 μV K−1 at room temperature. It is found that Mn is a good p-type charge carrier provider in the as-fabricated Bi0.8Sb0.8In0.4Se3 thermoelectric material. An optimized power factor of ∼420 μW m−1 K−2 and a low thermal conductivity of 0.51 W m−1 K−1 result in a ZT of 0.48 at 350 °C in Mn0.03Bi0.77Sb0.8In0.4Se3. Our work provides an incisive insight into the manipulation of the intrinsic defects via high entropy strategy. read less D. Nguyen-Manh, J. Wróbel, M. Klimenkov, M. J. Lloyd, L. Messina, and S. Dudarev, “First-principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten.” 2021. link Times cited: 11 Abstract: Duc Nguyen-Manh, 2, ∗ Jan S. Wróbel, Michael Klimenkov, Matt… read more Abstract: Duc Nguyen-Manh, 2, ∗ Jan S. Wróbel, Michael Klimenkov, Matthew J. Lloyd, Luca Messina, and Sergei L. Dudarev 2 CCFE, United Kingdom Atomic Energy Authority, Abingdon, Oxfordshire OX14 3DB, United Kingdom Department of Materials, University of Oxford, Parks Road, OX1 3PH, United Kingdom Faculty of Materials Science and Engineering, Warsaw University of Technology, ul. Wo loska 141, 02-507 Warsaw, Poland Karsruhe Institute of Technology, Institute for Applied Materials, 76021 Karsrule, Germany EdF-R&D, Département Matériaux et Mécanique des Composants, Les Renardières, F-77250 Moret sur Loing, France (Dated: February 3, 2021) read less A. Tahiri, M. Idiri, and B. Boubeker, “Mechanicals Behaviors of Tungsten-Rhenium Alloy Single Crystals from 77K to 300K - Atomic Simulation Study,” International Journal of Engineering Research in Africa. 2020. link Times cited: 0 Abstract: The elastic constants of tungsten-rhenium alloy single cryst… read more Abstract: The elastic constants of tungsten-rhenium alloy single crystals were calculated by simulation atomic method using embedded method atom of interatomic potential. The found results show that elastic constants are proportional to the rhenium concentration up to 25 at% Re at room temperature. By following, we observed the elastic constant C44 dependency of temperature and decreased of elastic constant C’=1/2(C11-C12) when the Re atom addition increases. We have found that a growing instability of the bcc crystal structure. Our parameter calculation model is in good agreement with experimental data. read less A. Bakaev et al., “Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment,” Journal of Applied Physics. 2019. link Times cited: 20 Abstract: The interaction of carbon atoms with point defects and the c… read more Abstract: The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed.The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestation of the yield drop phenomenon, which is related to the obstruction of dislocation motion due to their decoration by impurities such as carbon, are revealed. read less W. Setyawan, N. Gao, and R. Kurtz, “A tungsten-rhenium interatomic potential for point defect studies,” Journal of Applied Physics. 2018. link Times cited: 22 Abstract: A tungsten-rhenium (W-Re) classical interatomic potential is… read more Abstract: A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liqu... read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_234187151804_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_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000
DOI	10.25950/6b42b97f https://doi.org/10.25950/6b42b97f https://commons.datacite.org/doi.org/10.25950/6b42b97f
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

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 7.59154e-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

Species: Re

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: Re

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: Re

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: W

Species: Re

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: Re

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: Re

Species: W

Cubic Crystal Basic Properties Table

Species: Re

Species: W

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 Re v004	view	7121
Cohesive energy versus lattice constant curve for bcc W v004	view	7469
Cohesive energy versus lattice constant curve for diamond Re v004	view	8319
Cohesive energy versus lattice constant curve for diamond W v004	view	8319
Cohesive energy versus lattice constant curve for fcc Re v004	view	7211
Cohesive energy versus lattice constant curve for fcc W v004	view	8393
Cohesive energy versus lattice constant curve for sc Re v004	view	8466
Cohesive energy versus lattice constant curve for sc W v004	view	7201

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	6110136
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	8270232
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	4152638
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	23870122
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	10679667
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	54105104
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	29339397
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	182523183
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	26641492
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	76691388
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	176778354
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	270916078

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 ReW in AFLOW crystal prototype A2B_hP12_194_ah_f at zero temperature and pressure v000		view	138351

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 Re at zero temperature v006	view	2143
Elastic constants for bcc W at zero temperature v006	view	4287
Elastic constants for diamond W at zero temperature v001	view	3647
Elastic constants for fcc Re at zero temperature v006	view	2207
Elastic constants for fcc W at zero temperature v006	view	1759
Elastic constants for sc Re at zero temperature v006	view	1791
Elastic constants for sc W at zero temperature v006	view	1567

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 Re at zero temperature		view	2932
Elastic constants for hcp W at zero temperature		view	3445

EquilibriumCrystalStructure__TD_457028483760_002

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for ReW in AFLOW crystal prototype A2B_hP12_194_ah_f v002		view	55838

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

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 Re in AFLOW crystal prototype A_cF4_225_a v003	view	179998
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cF4_225_a v003	view	190407
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cI2_229_a v003	view	140416
Equilibrium crystal structure and energy for W in AFLOW crystal prototype A_cP8_223_ac v003	view	176690
Equilibrium crystal structure and energy for Re in AFLOW crystal prototype A_hP2_194_c v003	view	159556

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 Re v007	view	2303
Equilibrium zero-temperature lattice constant for bcc W v007	view	2207
Equilibrium zero-temperature lattice constant for diamond Re v007	view	3263
Equilibrium zero-temperature lattice constant for diamond W v007	view	3679
Equilibrium zero-temperature lattice constant for fcc Re v007	view	2463
Equilibrium zero-temperature lattice constant for fcc W v007	view	2559
Equilibrium zero-temperature lattice constant for sc Re v007	view	2495
Equilibrium zero-temperature lattice constant for sc W v007	view	2207

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 Re v005		view	37945
Equilibrium lattice constants for hcp W v005		view	38520

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	532129

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	15995

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	248837
Monovacancy formation energy and relaxation volume for hcp Re		view	336372

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	4535391
Vacancy formation and migration energy for hcp Re		view	3726449

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

ElasticConstantsCubic__TD_011862047401_006

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

ElasticConstantsHexagonal__TD_612503193866_004

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

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WRe.eam.alloy
kimprovenance.edn
kimspec.edn

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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_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_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

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