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MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002

Interatomic potential for Gallium (Ga), Indium (In), Nitrogen (N).
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Title
A single sentence description.
MEAM Potential for the Ga-In-N system developed by Do et al. (2009) 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.
Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–N binary and Ga–In–N ternary systems has been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1−xInxN ternary nitrides reasonably well. In the original paper (Do et al., J. Phys. Condens. Matter, 21, 2009), the applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.
Species
The supported atomic species.
Ga, In, N
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin http://cmse.postech.ac.kr/home_2nnmeam
Contributor Joonho Ji
Maintainer Joonho Ji
Developer Eun Cheol Do
Young-Han Shin
Byeong-Joo Lee
Published on KIM 2023
How to Cite

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

[1] Do EC, Shin Y-H, Lee B-J. Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1- xInxN. Journal of Physics: Condensed Matter. 2009;21(32):325801. doi:10.1088/0953-8984/21/32/325801

[2] Do EC, Shin Y-H, Lee B-J. MEAM Potential for the Ga-In-N system developed by Do et al. (2009) v002. OpenKIM; 2023. doi:10.25950/569cecd4

[3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_815057898706_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.
MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002
DOI 10.25950/569cecd4
https://doi.org/10.25950/569cecd4
https://commons.datacite.org/doi.org/10.25950/569cecd4
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 MEAM_LAMMPS__MD_249792265679_002
DriverMEAM_LAMMPS__MD_249792265679_002
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001

(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
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
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


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: In
Species: Ga


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: In
Species: N
Species: Ga


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: N
Species: Ga
Species: In


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: In
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: In


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: In


Cubic Crystal Basic Properties Table

Species: Ga

Species: In

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 5391
Cohesive energy versus lattice constant curve for bcc In v004 view 5153
Cohesive energy versus lattice constant curve for diamond Ga v004 view 5311
Cohesive energy versus lattice constant curve for diamond In v004 view 5082
Cohesive energy versus lattice constant curve for diamond N v004 view 5411
Cohesive energy versus lattice constant curve for fcc Ga v004 view 5132
Cohesive energy versus lattice constant curve for fcc In v004 view 5153
Cohesive energy versus lattice constant curve for sc Ga v004 view 5227
Cohesive energy versus lattice constant curve for sc In v004 view 4933


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 16640
Elastic constants for bcc In at zero temperature v006 view 23190
Elastic constants for diamond Ga at zero temperature v001 view 41448
Elastic constants for diamond In at zero temperature v001 view 24059
Elastic constants for diamond N at zero temperature v001 view 24716
Elastic constants for fcc Ga at zero temperature v006 view 18301
Elastic constants for fcc In at zero temperature v006 view 14503
Elastic constants for sc Ga at zero temperature v006 view 29154
Elastic constants for sc In at zero temperature v006 view 15681


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 v001 view 118161
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v001 view 131633
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v001 view 76713
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v001 view 91584
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v001 view 81277
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v001 view 68909
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v001 view 65596
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v001 view 601627
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v001 view 227929
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v001 view 278065
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC4_63_c v001 view 69645
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v001 view 53669
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_64_f v001 view 78038
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_tI2_139_a v001 view 56393
Equilibrium crystal structure and energy for In in AFLOW crystal prototype A_tI2_139_a v001 view 56025
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v001 view 55215
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 97989
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_cF8_216_a_c v001 view 112124
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 86799
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_cF8_225_a_b v001 view 101449
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_186_b_b v001 view 80099
Equilibrium crystal structure and energy for InN in AFLOW crystal prototype AB_hP4_186_b_b v001 view 80983
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_194_c_b v001 view 76418


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 8393
Equilibrium zero-temperature lattice constant for bcc In v007 view 10969
Equilibrium zero-temperature lattice constant for diamond Ga v007 view 10234
Equilibrium zero-temperature lattice constant for diamond In v007 view 9946
Equilibrium zero-temperature lattice constant for diamond N v007 view 17227
Equilibrium zero-temperature lattice constant for fcc Ga v007 view 10528
Equilibrium zero-temperature lattice constant for fcc In v007 view 8614
Equilibrium zero-temperature lattice constant for sc Ga v007 view 16344
Equilibrium zero-temperature lattice constant for sc In v007 view 9369


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

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 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 lattice constants for hcp Ga v005 view 74764
Equilibrium lattice constants for hcp In v005 view 78259
Equilibrium lattice constants for hcp N v005 view 73809





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