EAM_Dynamo_ChenFangLiu_2019_WRe__MO_473237400492_000
| Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for W-Re with improved representations over the 2018 potential, developed by Chen, Li, Gao et al. (2018) 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.
|
An interatomic potential of W and Re, suitable for description of radiation defects in alloys of the two. The fitted potentials not only reproduce the results of the formation energy, binding energy and migration energy of various radiation defects and the physical properties from the extended database obtained from DFT calculations, but also predict well the relative stability of different interstitial dislocation loops in W, as reported in experiments. This listing corresponds to the "Y-C_2" model in the source citation, which offers improved representations over the previous "Y-C_1" model (a.k.a. EAM_Dynamo_ChenLiGao_2018_WRe__MO_138684956898_000) for some of the interstitial migration and binding energies. |
| 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.
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None |
| Content Origin | https://www.ctcms.nist.gov/potentials/entry/2019--Chen-Y-Fang-J-Liu-L-et-al--W-Re/2019--Chen-Y--W-Re--LAMMPS--ipr1.html |
| Contributor |
Claire Waters |
| Maintainer |
Claire Waters |
| Developer |
Yangchun Chen Jingzhong Fang Lixia Liu Wangyu Hu Chao Jiang Ning Gao Hong-Bo Zhou Guang-Hong Lu Fei Gao Huiqiu Deng |
| Published on KIM | 2025 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Chen Y, Fang J, Liu L, Hu W, Jiang C, Gao N, 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 [Internet]. 2019;522:200–11. Available from: https://www.sciencedirect.com/science/article/pii/S0022311518315356 doi:10.1016/j.jnucmat.2019.05.003 — (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] Chen Y, Fang J, Liu L, Hu W, Jiang C, Gao N, et al. EAM potential (LAMMPS cubic hermite tabulation) for W-Re with improved representations over the 2018 potential, developed by Chen, Li, Gao et al. (2018) v000. OpenKIM; 2025. doi:10.25950/22ef7d73 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006. OpenKIM; 2025. doi:10.25950/233cb735 [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. |
| Funding |
Award Number: 2018YFE0308100 Funder: National MCF Energy R&D Program Award Number: 2018YFB0704002 Funder: National Key R&D Program of China Award Number: 51771073, 11675011, 11675230 and 11375242 Funder: National Natural Science Foundation of China |
| Short KIM ID
The unique KIM identifier code.
| MO_473237400492_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_ChenFangLiu_2019_WRe__MO_473237400492_000 |
| DOI |
10.25950/22ef7d73 https://doi.org/10.25950/22ef7d73 https://commons.datacite.org/doi.org/10.25950/22ef7d73 |
| 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_006 |
| Driver | EAM_Dynamo__MD_120291908751_006 |
| KIM API Version | 2.3 |
| Potential Type | eam |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
| N/A |
BCC Lattice Constant
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.
(No matching species)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.
(No matching species)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.
(No matching species)Dislocation Core Energies
This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.
(No matching species)FCC Elastic Constants
This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
(No matching species)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.
(No matching species)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.
(No matching species)Cubic Crystal Basic Properties Table
Species: ReSpecies: W
| EAM_Dynamo_ChenFangLiu_2019_WRe__MO_473237400492_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_ChenFangLiu_2019_WRe__MO_473237400492_000.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_006 appear below.
| EAM_Dynamo__MD_120291908751_006.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_006.zip | Zip | Windows archive |