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Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_002

Title
A single sentence description.
Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002
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.
Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix.
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
Contributor TobiasBrink
Maintainer TobiasBrink
Author Tobias Brink
Publication Year 2019
Item Citation

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Albe K, Nordlund K, Nord J, Kuronen A. Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs. Physical Review B. 2002Jul;66(3):035205. doi:10.1103/PhysRevB.66.035205

[2] Brink T. Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v002. OpenKIM; 2019. doi:10.25950/6c6aa55b

[3] Brink T. Model driver for Tersoff-style potentials ported from LAMMPS v003. OpenKIM; 2019. doi:10.25950/55b7b34e

[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.
Short KIM ID
The unique KIM identifier code.
MO_799020228312_002
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.
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_002
DOI 10.25950/6c6aa55b
https://doi.org/10.25950/6c6aa55b
https://search.datacite.org/works/10.25950/6c6aa55b
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 Tersoff_LAMMPS__MD_077075034781_003
DriverTersoff_LAMMPS__MD_077075034781_003
KIM API Version2.0.2
Potential Type tersoff
Previous Version Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_001

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
P 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
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P 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
P 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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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 2367
CohesiveEnergyVsLatticeConstant_bcc_Ga__TE_182492084623_003 view 2303
CohesiveEnergyVsLatticeConstant_diamond_As__TE_857939372069_003 view 2047
CohesiveEnergyVsLatticeConstant_diamond_Ga__TE_467576701504_003 view 2303
CohesiveEnergyVsLatticeConstant_fcc_As__TE_614166581570_003 view 2239
CohesiveEnergyVsLatticeConstant_fcc_Ga__TE_634761390998_003 view 2207
CohesiveEnergyVsLatticeConstant_sc_As__TE_893654284313_003 view 2207
CohesiveEnergyVsLatticeConstant_sc_Ga__TE_564447310277_003 view 2431
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 6654
ElasticConstantsCubic_bcc_Ga__TE_243966504616_006 view 1631
ElasticConstantsCubic_diamond_Ga__TE_328706405469_001 view 5086
ElasticConstantsCubic_fcc_As__TE_042277951509_006 view 1887
ElasticConstantsCubic_fcc_Ga__TE_969656214004_006 view 4670
ElasticConstantsCubic_sc_As__TE_207430109728_006 view 1631
ElasticConstantsCubic_sc_Ga__TE_059461528966_006 view 1759
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 1910
ElasticConstantsHexagonal_hcp_Ga__TE_439583872785_004 view 1528
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 1567
LatticeConstantCubicEnergy_bcc_Ga__TE_342334855555_007 view 1919
LatticeConstantCubicEnergy_diamond_As__TE_408558267295_007 view 1919
LatticeConstantCubicEnergy_diamond_Ga__TE_307469855545_007 view 3423
LatticeConstantCubicEnergy_fcc_As__TE_696802322754_007 view 3199
LatticeConstantCubicEnergy_fcc_Ga__TE_138022569023_007 view 3455
LatticeConstantCubicEnergy_sc_As__TE_919611239269_007 view 2175
LatticeConstantCubicEnergy_sc_Ga__TE_069447814069_007 view 2527
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 14231
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_005 view 26074





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