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Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001

Interatomic potential for Arsenic (As), Gallium (Ga).
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Title
A single sentence description.
LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v001
Description An analytic, bond-order potential (BOP) is proposed and parametrized for the gallium arsenide system. The potential addresses primary (σ) and secondary (π) bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential was derived from a tight-binding description of covalent bonding by retaining the first two levels of an expanded Green’s function for the σ and π bond-order terms. Predictions using the potential were compared with independent estimates for the structures and binding energy of small clusters (dimers, trimers, and tetramers) and for various bulk lattices with coordinations varying from 4 to 12. The structure and energies of simple point defects and melting transitions were also investigated. The relative stabilities of the (001) surface reconstructions of GaAs were well predicted, especially under high-arsenic-overpressure conditions. The structural and binding energy trends of this GaAs BOP generally match experimental observations and ab initio calculations.


HISTORY:

Changes in version 001:
* Parameter file formatted for compatibility with recent LAMMPS versions
Species
The supported atomic species.
As, Ga
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 30-Jul-2021
Contributor Ronald E. Miller
Maintainer Ronald E. Miller
Developer Dewey A. Murdick
Xiaowang Zhou
Wadley, H. N. G.
D. Nguyen-Manh
Ralf Drautz
D. G. Pettifor
Published on KIM 2021
How to Cite

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

[1] Murdick DA, Zhou XW, Wadley HNG, Nguyen-Manh D, Drautz R, Pettifor DG. Analytic bond-order potential for the gallium arsenide system. Physical Review B [Internet]. 2006Jan;73(4). Available from: https://doi.org/10.1103/physrevb.73.045206 doi:10.1103/physrevb.73.045206 — (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] Murdick DA, Zhou X, Wadley HNG, Nguyen-Manh D, Drautz R, Pettifor DG. LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v001. OpenKIM; 2021. doi:10.25950/436e95e3

[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.
Citations

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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.

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Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_104202807866_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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
DOI 10.25950/436e95e3
https://doi.org/10.25950/436e95e3
https://commons.datacite.org/doi.org/10.25950/436e95e3
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type bop
Simulator Potential bop
Run Compatibility portable-models
Previous Version Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_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
F 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: As

Species: Ga





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 Ga in AFLOW crystal prototype A_cI12_220_a v002 view 155855
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_cP1_221_a v002 view 93277
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v002 view 8077009
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_hR2_166_c v002 view 101449
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v002 view 474337
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC4_63_c v002 view 51099
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v002 view 107486
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_oC8_64_f v002 view 56325
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_64_f v002 view 53590
Equilibrium crystal structure and energy for As in AFLOW crystal prototype A_tI4_139_e v002 view 88492
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_cF8_216_a_c v002 view 131560
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_cP16_205_c_c v002 view 70299
Equilibrium crystal structure and energy for AsGa in AFLOW crystal prototype AB_hP4_186_b_b v002 view 55899


EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

No Driver
Verification Check Error Categories Link to Error page
DimerContinuityC1__VC_303890932454_004 other view
PeriodicitySupport__VC_895061507745_004 other view



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