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Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000

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

Title
A single sentence description.
LAMMPS Stillinger-Weber potential for the Ga-N system developed by Bere and Serra (2006) and implemented using the polymorphic framework of Zhou et al. (2015) v000
Description Results obtained by atomic computer simulation based on an adapted Stillinger-Weber (SW) potential concerning the structure and relative stability of lattice dislocations, tilt and twin boundaries in GaN are discussed. The method used for the search and description of all possible atomic configurations depends on the crystallographic structure; consequently it is of general application and the results are transferable to the wurtzite binary compounds. On the contrary, the relaxed structures and their relative energetic stability are potential dependent. The results presented here correspond to a GaN model described by a pair potential. Whenever it has been possible our results have been compared with experiments or with ab initio calculations. We present the core shape and energy of [a] and [c] crystal dislocations of both edge and screw character; [ 0001] tilt boundaries of misorientation angles from 9.3 degrees ( corresponding to Sigma 37) to theta = 44.8 degrees ( corresponding to Sigma 43) and (10-1n) twin boundaries ( n = 1, 2, 3) [ 1, 2, 3, 4]. The atomic structures of the tilt boundaries can be described in terms of the three stable structures of the prism [a]-edge dislocation core. The (10-13) twin boundary is entirely described by 6-coordinated channels whereas the other twin boundaries present more complex structural units.
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
Content Origin LAMMPS package 22-Sep-2017
Contributor Ronald E. Miller
Maintainer Ronald E. Miller
Developer A. Serra
A. Béré
Published on KIM 2019
How to Cite

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

[1] Béré A, Serra A. On the atomic structures, mobility and interactions of extended defects in GaN: dislocations, tilt and twin boundaries. Philosophical Magazine [Internet]. 2006May;86(15):2159–92. Available from: https://doi.org/10.1080/14786430600640486 doi:10.1080/14786430600640486 — (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] Serra A, Béré A. LAMMPS Stillinger-Weber potential for the Ga-N system developed by Bere and Serra (2006) and implemented using the polymorphic framework of Zhou et al. (2015) v000. OpenKIM; 2019. doi:10.25950/4adcdcce

[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.
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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.
SM_518345582208_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_BereSerra_2006_GaN__SM_518345582208_000
DOI 10.25950/4adcdcce
https://doi.org/10.25950/4adcdcce
https://commons.datacite.org/doi.org/10.25950/4adcdcce
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type polymorphic
Simulator Potential polymorphic
Run Compatibility portable-models

(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
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
N/A 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: 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: Ga


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: N
Species: Ga


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: Ga


Cubic Crystal Basic Properties Table

Species: Ga

Species: N





Elastic constants for cubic crystals at zero temperature and pressure v005

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/49c5c255

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 N at zero temperature v005 view 4556
Elastic constants for diamond N at zero temperature v000 view 11390
Elastic constants for fcc N at zero temperature v005 view 5069
Elastic constants for sc N at zero temperature v005 view 4845


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 2975
Elastic constants for diamond Ga at zero temperature v001 view 11292
Elastic constants for fcc Ga at zero temperature v006 view 2943
Elastic constants for sc Ga at zero temperature v006 view 2591


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

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 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 hcp N at zero temperature view 1967


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

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 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 hcp Ga at zero temperature v004 view 1846


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 105844
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v002 view 93388
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v002 view 111903
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v002 view 109768
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v002 view 64406
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v002 view 92909
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v002 view 42957
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v002 view 150563
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_hR22_166_ae3h v002 view 488510
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC40_63_2cf3g v002 view 977312
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC4_63_c v002 view 104467
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_63_g v002 view 118014
Equilibrium crystal structure and energy for Ga in AFLOW crystal prototype A_oC8_64_f v002 view 61064
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_oP2_51_e v002 view 91731
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v002 view 38157
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_216_a_c v002 view 134873
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_cF8_225_a_b v002 view 66836
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_186_b_b v002 view 100639
Equilibrium crystal structure and energy for GaN in AFLOW crystal prototype AB_hP4_194_c_b v002 view 97989


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 5246
Equilibrium zero-temperature lattice constant for bcc N v007 view 7006
Equilibrium zero-temperature lattice constant for diamond Ga v007 view 7038
Equilibrium zero-temperature lattice constant for diamond N v007 view 6174
Equilibrium zero-temperature lattice constant for fcc Ga v007 view 8157
Equilibrium zero-temperature lattice constant for fcc N v007 view 6334
Equilibrium zero-temperature lattice constant for sc Ga v007 view 5182
Equilibrium zero-temperature lattice constant for sc N v007 view 7357


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 N view 8641


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 38140


CohesiveEnergyVsLatticeConstant__TD_554653289799_002

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp N v005 other view

No Driver
Verification Check Error Categories Link to Error page
DimerContinuityC1__VC_303890932454_005 other view



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