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MEAM_2NN_GaInN__MO_117938381510_001

Interatomic potential for Gallium (Ga), Indium (In), Nitrogen (N).
Use this Potential

Title
A single sentence description.
Model parameterization of 2NN MEAM model
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.
Visit, https://cmse.postech.ac.kr/home_2nnmeam
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
Contributor calphad
Maintainer calphad
Creator Byeong-Joo Lee
Publication Year 2014
Item Citation

This Model is archived in OpenKIM [1-4].

[1] Model parameterization of 2NN MEAM model. OpenKIM; 2014.

[2] Second nearest-neighbor modified embedded-atom-method (2NN MEAM). OpenKIM; 2014.

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_117938381510_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.
MEAM_2NN_GaInN__MO_117938381510_001
Citable Link https://openkim.org/cite/MO_117938381510_001
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_2NN__MD_111291751625_001
DriverMEAM_2NN__MD_111291751625_001
KIM API Version1.6
Potential Type meam
Previous Version MEAM_2NN_GaInN__MO_117938381510_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
F 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
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
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-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.

(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)

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: Ga

Species: In

Species: N



Tests



LatticeConstantCubicEnergy

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the format problems in the species key and the unit of temperature and increases the number of repeats for PURE and OPBC neighbor lists.
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_N view 9279
LatticeConstantCubicEnergy_diamond_Ga view 146190
LatticeConstantCubicEnergy_diamond_N view 132254
LatticeConstantCubicEnergy_fcc_Ga view 261817
LatticeConstantCubicEnergy_fcc_In view 173717
LatticeConstantCubicEnergy_fcc_N view 116593
LatticeConstantCubicEnergy_sc_Ga view 47810
LatticeConstantCubicEnergy_sc_In view 37634
LatticeConstantCubicEnergy_sc_N view 40877


LatticeConstantHexagonalEnergy

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
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)
Zero-temperature equilibrium lattice constant of hcp In view 1085385


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Ga v003 mismatch view
Cohesive energy versus lattice constant curve for bcc In v003 mismatch view
Cohesive energy versus lattice constant curve for bcc N v003 mismatch view
Cohesive energy versus lattice constant curve for diamond Ga v003 mismatch view
Cohesive energy versus lattice constant curve for diamond In v003 mismatch view
Cohesive energy versus lattice constant curve for diamond N v003 mismatch view
Cohesive energy versus lattice constant curve for fcc Ga v003 mismatch view
Cohesive energy versus lattice constant curve for fcc In v003 mismatch view
Cohesive energy versus lattice constant curve for fcc N v003 mismatch view
Cohesive energy versus lattice constant curve for sc Ga v003 mismatch view
Cohesive energy versus lattice constant curve for sc In v003 mismatch view
Cohesive energy versus lattice constant curve for sc N v003 mismatch view

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for bcc Ga at zero temperature v006 mismatch view
Elastic constants for bcc In at zero temperature v006 mismatch view
Elastic constants for bcc N at zero temperature v006 mismatch view
Elastic constants for diamond Ga at zero temperature v001 mismatch view
Elastic constants for diamond In at zero temperature v001 mismatch view
Elastic constants for diamond N at zero temperature v001 mismatch view
Elastic constants for fcc Ga at zero temperature v006 mismatch view
Elastic constants for fcc In at zero temperature v006 mismatch view
Elastic constants for fcc N at zero temperature v006 mismatch view
Elastic constants for sc Ga at zero temperature v006 mismatch view
Elastic constants for sc In at zero temperature v006 mismatch view
Elastic constants for sc N at zero temperature v006 mismatch view

ElasticConstantsHexagonal__TD_612503193866_004

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for bcc Ga v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc In v007 mismatch view
Equilibrium zero-temperature lattice constant for bcc N v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond Ga v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond In v007 mismatch view
Equilibrium zero-temperature lattice constant for diamond N v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc Ga v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc In v007 mismatch view
Equilibrium zero-temperature lattice constant for fcc N v007 mismatch view
Equilibrium zero-temperature lattice constant for sc Ga v007 mismatch view
Equilibrium zero-temperature lattice constant for sc In v007 mismatch view
Equilibrium zero-temperature lattice constant for sc N v007 mismatch view

LatticeConstantHexagonalEnergy__TD_942334626465_005

No Driver




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This Model requires a Model Driver. Archives for the Model Driver MEAM_2NN__MD_111291751625_001 appear below.


MEAM_2NN__MD_111291751625_001.txz Tar+XZ Linux and OS X archive
MEAM_2NN__MD_111291751625_001.zip Zip Windows archive

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