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Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000

Interatomic potential for Gallium (Ga), Indium (In), Nitrogen (N).
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Title
A single sentence description.
LAMMPS Stillinger-Weber potential for the In-Ga-N system developed by Zhou, Jones and Chu (2017) and implemented using the polymorphic framework of Zhou et al. (2015) v000
Description This is a modified Stillinger-Weber potential for InGaN utilizing the polymorphic potential style recently implemented in LAMMPS. It overcomes the following two drawbacks of the standard Stillinger-Weber potential when applied to an A-B binary system: 1) the overestimation of the elastic constants of elements A and B 2) the prescription equal energy for zinc-blende and wurtzite crystals.
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 https://www.ctcms.nist.gov/potentials/entry/2017--Zhou-X-W-Jones-R-E-Chu-K--In-Ga-N/
Contributor ilia Nikiforov
Maintainer ilia Nikiforov
Developer Xiaowang Zhou
Reese E. Jones
Kevin Chu
Published on KIM 2022
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Zhou XW, Jones RE, Chu K. Polymorphic improvement of Stillinger-Weber potential for InGaN. Journal of Applied Physics [Internet]. 2017Dec;122(23). Available from: https://www.osti.gov/biblio/1421617 doi:10.1063/1.5001339 — (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] LAMMPS Stillinger-Weber potential for the In-Ga-N system developed by Zhou, Jones and Chu (2017) and implemented using the polymorphic framework of Zhou et al. (2015) v000. OpenKIM; 2022. doi:10.25950/de69a78d

[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 Award Number: 180899
Funder: Laboratory Directed Research and Development

Short KIM ID
The unique KIM identifier code.
SM_887684855692_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_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000
DOI 10.25950/de69a78d
https://doi.org/10.25950/de69a78d
https://search.datacite.org/works/10.25950/de69a78d
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type polymorphic
Simulator Potential polymorphic

(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
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
F 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


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
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.

(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.

Species: N
Species: In
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: In
Species: Ga
Species: N


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
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: N
Species: In
Species: Ga


Cubic Crystal Basic Properties Table

Species: Ga

Species: In

Species: N





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 78420
Elastic constants for bcc In at zero temperature v006 view 74774
Elastic constants for bcc N at zero temperature v006 view 71898
Elastic constants for diamond Ga at zero temperature v001 view 402395
Elastic constants for diamond In at zero temperature v001 view 360607
Elastic constants for diamond N at zero temperature v001 view 253711
Elastic constants for fcc Ga at zero temperature v006 view 79613
Elastic constants for fcc In at zero temperature v006 view 72685
Elastic constants for fcc N at zero temperature v006 view 62990
Elastic constants for sc Ga at zero temperature v006 view 82483
Elastic constants for sc In at zero temperature v006 view 57883
Elastic constants for sc N at zero temperature v006 view 65256


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 88745
Equilibrium zero-temperature lattice constant for bcc In v007 view 67910
Equilibrium zero-temperature lattice constant for bcc N v007 view 52565
Equilibrium zero-temperature lattice constant for diamond Ga v007 view 102862
Equilibrium zero-temperature lattice constant for diamond In v007 view 78265
Equilibrium zero-temperature lattice constant for diamond N v007 view 51957
Equilibrium zero-temperature lattice constant for fcc Ga v007 view 83899
Equilibrium zero-temperature lattice constant for fcc In v007 view 68985
Equilibrium zero-temperature lattice constant for fcc N v007 view 53001
Equilibrium zero-temperature lattice constant for sc Ga v007 view 76534
Equilibrium zero-temperature lattice constant for sc In v007 view 68133
Equilibrium zero-temperature lattice constant for sc N v007 view 46328


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 1558007
Equilibrium lattice constants for hcp In v005 view 1867411
Equilibrium lattice constants for hcp N v005 view 1127031




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