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Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001

Interatomic potential for Helium (He), Tantalum (Ta).
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Title
A single sentence description.
LAMMPS hybrid table and EAM potential for the Ta-He system developed by Duan et al. (2019) v001
Description A pair potential for Ta-He system fitted to the results obtained from ab initio calculations. The potential model proposed by Juslin and Nordlund was employed to describe the Ta-He interaction. The formation energies of single He atom at different sites were utilized as the fitting targets. Particle swarm optimization scheme was adopted to determine the parameters.
Species
The supported atomic species.
He, Ta
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://www.ctcms.nist.gov/potentials/entry/2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He/
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Xianbao Duan
Feng Xie
Xu Guo
Zhitian Liu
Jiaqiang Yang
Xiao Liu
Bin Shan
Published on KIM 2023
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Duan X, Xie F, Guo X, Liu Z, Yang J, Liu X, et al. Development of a pair potential for Ta-He system. Computational Materials Science [Internet]. 2019;156:268–72. Available from: https://www.sciencedirect.com/science/article/pii/S0927025618306608 doi:10.1016/j.commatsci.2018.09.057 — (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] Duan X, Xie F, Guo X, Liu Z, Yang J, Liu X, et al. LAMMPS hybrid table and EAM potential for the Ta-He system developed by Duan et al. (2019) v001. OpenKIM; 2023. doi:10.25950/9ce5757e

[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 Not available
Short KIM ID
The unique KIM identifier code.
SM_016305073020_001
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.
Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001
DOI 10.25950/9ce5757e
https://doi.org/10.25950/9ce5757e
https://commons.datacite.org/doi.org/10.25950/9ce5757e
KIM Item TypeSimulator Model
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type hybrid
Simulator Potential hybrid
Run Compatibility portable-models
Previous Version Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_000

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
N/A vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
N/A vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
N/A vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
N/A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
N/A 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
N/A vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
N/A vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
N/A 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
N/A 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


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: He

Species: Ta





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 He in AFLOW crystal prototype A_cF4_225_a v002 view 94750
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v002 view 96958
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_cI2_229_a v002 view 54806
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v002 view 97768
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP1_191_a v002 view 46542
Equilibrium crystal structure and energy for He in AFLOW crystal prototype A_hP2_194_c v002 view 73915
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v002 view 69449
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v002 view 207094
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v002 view 43990




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