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Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004

Interatomic potential for Gallium (Ga), Nitrogen (N).
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Title
A single sentence description.
Tersoff-style three-body potential for GaN developed by Nord et al. (2003) v004
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 GaN by Nord, Albe, Erhart, and Nordlund. The Ga-Ga interaction is taken (with modified cutoff) from Albe, Nordlund, Nord, and Kuronen, Phys. Rev. B 66, 035205 (2002).
Species
The supported atomic species.
Ga, N
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Tobias Brink
Maintainer Tobias Brink
Implementer Tobias Brink
Developer J. Nord
Karsten Albe
Paul Erhart
Kai Nordlund
Published on KIM 2021
How to Cite

This Model originally published in [1-2] is archived in OpenKIM [3-6].

[1] Nord J, Albe K, Erhart P, Nordlund K. Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride. Journal of Physics: Condensed Matter. 2003;15(32):5649. doi:10.1088/0953-8984/15/32/324 — (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] 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

[3] Brink T, Nord J, Albe K, Erhart P, Nordlund K. Tersoff-style three-body potential for GaN developed by Nord et al. (2003) v004. OpenKIM; 2021. doi:10.25950/6c48e969

[4] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[5] 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

[6] 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.
MO_612061685362_004
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_NordAlbeErhart_2003_GaN__MO_612061685362_004
DOI 10.25950/6c48e969
https://doi.org/10.25950/6c48e969
https://commons.datacite.org/doi.org/10.25950/6c48e969
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_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff
Previous Version Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_003

(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
N/A 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


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: N


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: N


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: Ga
Species: N


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.

Species: N
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: N


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: N


Cubic Crystal Basic Properties Table

Species: Ga

Species: N





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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 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)
Cohesive energy versus lattice constant curve for bcc Ga v004 view 2487
Cohesive energy versus lattice constant curve for bcc N v004 view 2616
Cohesive energy versus lattice constant curve for diamond Ga v004 view 2596
Cohesive energy versus lattice constant curve for diamond N v004 view 2715
Cohesive energy versus lattice constant curve for fcc Ga v004 view 2218
Cohesive energy versus lattice constant curve for fcc N v004 view 2724
Cohesive energy versus lattice constant curve for sc Ga v004 view 2429
Cohesive energy versus lattice constant curve for sc N v004 view 2606


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

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 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)
Elastic constants for bcc Ga at zero temperature v006 view 10483
Elastic constants for bcc N at zero temperature v006 view 20558
Elastic constants for diamond Ga at zero temperature v001 view 13418
Elastic constants for fcc Ga at zero temperature v006 view 12055
Elastic constants for fcc N at zero temperature v006 view 11159
Elastic constants for sc Ga at zero temperature v006 view 4845
Elastic constants for sc N at zero temperature v006 view 4734


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 87130
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v002 view 126333
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v002 view 52436
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v002 view 52132
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v002 view 49519
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v002 view 49033
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v002 view 38340
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v002 view 147904
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v002 view 101955
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v002 view 138411
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC4_63_c v002 view 68320
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v002 view 53347
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_64_f v002 view 76050
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_oP2_51_e v002 view 40527
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_tI2_139_a v002 view 79216
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v002 view 57056
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_216_a_c v002 view 115731
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_225_a_b v002 view 63251
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_186_b_b v002 view 48851
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_194_c_b v002 view 45388


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

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 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 zero-temperature lattice constant for bcc Ga v007 view 3056
Equilibrium zero-temperature lattice constant for bcc N v007 view 7032
Equilibrium zero-temperature lattice constant for diamond Ga v007 view 3168
Equilibrium zero-temperature lattice constant for diamond N v007 view 3429
Equilibrium zero-temperature lattice constant for fcc Ga v007 view 7131
Equilibrium zero-temperature lattice constant for fcc N v007 view 7460
Equilibrium zero-temperature lattice constant for sc Ga v007 view 6425
Equilibrium zero-temperature lattice constant for sc N v007 view 6992





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