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Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000

Title
A single sentence description.
LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v000
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.
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 22-Sep-2017
Contributor ronmiller
Maintainer ronmiller
Author Ronald E. Miller
Publication Year 2019
Item Citation

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

[2] Miller RE. LAMMPS BOP potential for the Ga-As system developed by Murdick et al. (2006) v000. OpenKIM; 2019. doi:10.25950/b5875acc

[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.
Short KIM ID
The unique KIM identifier code.
SM_104202807866_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.
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000
DOI 10.25950/b5875acc
https://doi.org/10.25950/b5875acc
https://search.datacite.org/works/10.25950/b5875acc
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type bop
Simulator Potential bop

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B 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
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P 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 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

Visualizers (in-page)


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.

Species: Ga
Species: As


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: Ga
Species: As


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: As
Species: Ga


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: As
Species: Ga


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: Ga
Species: As


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: Ga
Species: As


Cubic Crystal Basic Properties Table

Species: As

Species: Ga



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
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 Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
CohesiveEnergyVsLatticeConstant_bcc_As__TE_678254194854_003 view 3007
CohesiveEnergyVsLatticeConstant_bcc_Ga__TE_182492084623_003 view 3135
CohesiveEnergyVsLatticeConstant_diamond_As__TE_857939372069_003 view 2623
CohesiveEnergyVsLatticeConstant_diamond_Ga__TE_467576701504_003 view 2687
CohesiveEnergyVsLatticeConstant_fcc_As__TE_614166581570_003 view 3071
CohesiveEnergyVsLatticeConstant_fcc_Ga__TE_634761390998_003 view 3327
CohesiveEnergyVsLatticeConstant_sc_As__TE_893654284313_003 view 2527
CohesiveEnergyVsLatticeConstant_sc_Ga__TE_564447310277_003 view 2559
ElasticConstantsCubic__TD_011862047401_006
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 Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ElasticConstantsCubic_bcc_As__TE_092004514529_006 view 7198
ElasticConstantsCubic_bcc_Ga__TE_243966504616_006 view 7805
ElasticConstantsCubic_diamond_As__TE_300352595894_001 view 30358
ElasticConstantsCubic_diamond_Ga__TE_328706405469_001 view 18394
ElasticConstantsCubic_fcc_As__TE_042277951509_006 view 8189
ElasticConstantsCubic_fcc_Ga__TE_969656214004_006 view 7965
ElasticConstantsCubic_sc_As__TE_207430109728_006 view 4095
ElasticConstantsCubic_sc_Ga__TE_059461528966_006 view 7293
ElasticConstantsHexagonal__TD_612503193866_004
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 muliplied 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)
ElasticConstantsHexagonal_hcp_As__TE_370341042414_004 view 6399
ElasticConstantsHexagonal_hcp_Ga__TE_439583872785_004 view 5539
LatticeConstantCubicEnergy__TD_475411767977_007
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantCubicEnergy_bcc_As__TE_185970815837_007 view 3839
LatticeConstantCubicEnergy_bcc_Ga__TE_342334855555_007 view 5502
LatticeConstantCubicEnergy_diamond_As__TE_408558267295_007 view 102109
LatticeConstantCubicEnergy_diamond_Ga__TE_307469855545_007 view 369249
LatticeConstantCubicEnergy_fcc_As__TE_696802322754_007 view 17786
LatticeConstantCubicEnergy_fcc_Ga__TE_138022569023_007 view 18074
LatticeConstantCubicEnergy_sc_As__TE_919611239269_007 view 5374
LatticeConstantCubicEnergy_sc_Ga__TE_069447814069_007 view 5726
LatticeConstantHexagonalEnergy__TD_942334626465_005
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 muliplied 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)
LatticeConstantHexagonalEnergy_hcp_As__TE_607219717047_005 view 20321906
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_005 view 22568986


Errors

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



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