GEAM_LAMMPS_ShiIyerSharma_2023_MoTaW__MO_785657481359_000

Interatomic potential for Molybdenum (Mo), Tantalum (Ta), Tungsten (W).
Use this Potential

Title A single sentence description.	GEAM potential for the Mo-Ta-W system developed by Shi et al. (2023) 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.	A general-purpose generalized embedded atom method (GEAM) interatomic potential for the Mo-Ta-W ternary system.
Species The supported atomic species.	Mo, Ta, W
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Contributor	Chloe Zeller
Maintainer	Chloe Zeller
Developer	Haoyuan Shi Gopal Iyer Bajrang Sharma Amit Samanta
Published on KIM	2026
How to Cite	This Model is archived in OpenKIM [1-4]. [1] Shi H, Iyer G, Sharma B, Samanta A. GEAM potential for the Mo-Ta-W system developed by Shi et al. (2023) v000. OpenKIM; 2026. doi:10.25950/74a6cd97 [2] Zeller C, Kim WK, Samanta A, Sharma B, Teh YS, Shi H, et al. Model driver for the Generalized Embedded Atom Method (GEAM) potential v001. OpenKIM; 2026. doi:10.25950/835fca74 [3] 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 [4] 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: Laboratory Directed Research and Development (LDRD) Program at LLNL under the project tracking codes 21-ERD-005 Funder: Lawrence Livermore National Laboratory
Short KIM ID The unique KIM identifier code.	MO_785657481359_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.	GEAM_LAMMPS_ShiIyerSharma_2023_MoTaW__MO_785657481359_000
DOI	10.25950/74a6cd97 https://doi.org/10.25950/74a6cd97 https://commons.datacite.org/doi.org/10.25950/74a6cd97
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 GEAM_LAMMPS__MD_810175167647_001
Driver	GEAM_LAMMPS__MD_810175167647_001
KIM API Version	2.3
Potential Type	geam

(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 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
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

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.

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.

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.

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.

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.

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.

Cubic Crystal Basic Properties Table

Species: Mo

Species: Ta

Species: W

Click to view files

Click to view download archives

This Model requires a Model Driver. Click below for the Model Driver GEAM_LAMMPS__MD_810175167647_001 archive.

Click to view download archives