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Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001

Interatomic potential for Boron (B), Nitrogen (N).
Use this Potential

Title
A single sentence description.
ExTeP potential for B-N developed by Los et al. (2017) v001
Description This is an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. It accurately describes the main low energy B, N, and BN structures and yields quantitatively correct trends in the bonding as a function of coordination. The proposed extension of the bond order, added to improve the dependence of bonding on the chemical environment, leads to an accurate description of point defects in hexagonal BN (h-BN) and cubic BN (c-BN).
Species
The supported atomic species.
B, N
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Supplied with LAMMPS
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Jan H. Los
Jaap M. H. Kroes
Karsten Albe
R. M. Gordillo
Mikhail I. Katsnelson
Annalisa Fasolino
Published on KIM 2023
How to Cite

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

[1] Los JH, Kroes JMH, Albe K, Gordillo RM, Katsnelson MI, Fasolino A. Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN. Phys Rev B [Internet]. 2017Nov;96(18):184108. Available from: https://link.aps.org/doi/10.1103/PhysRevB.96.184108 doi:10.1103/PhysRevB.96.184108 — (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] Los JH, Kroes JMH, Albe K, Gordillo RM, Katsnelson MI, Fasolino A. ExTeP potential for B-N developed by Los et al. (2017) v001. OpenKIM; 2023. doi:10.25950/72fe8853

[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.
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 Funder: Foundation for Fundamental Research on Matter

Award Number: 696656
Funder: Horizon 2020

Short KIM ID
The unique KIM identifier code.
SM_692329995993_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.
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
DOI 10.25950/72fe8853
https://doi.org/10.25950/72fe8853
https://commons.datacite.org/doi.org/10.25950/72fe8853
KIM Item TypeSimulator Model
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type tersoff
Simulator Potential extep
Run Compatibility portable-models
Previous Version Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_000

(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
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: N
Species: B


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: B
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: N
Species: B


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: B
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: B
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: B
Species: N


Cubic Crystal Basic Properties Table

Species: B

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 B v004 view 2735
Cohesive energy versus lattice constant curve for bcc N v004 view 2282
Cohesive energy versus lattice constant curve for diamond B v004 view 2135
Cohesive energy versus lattice constant curve for diamond N v004 view 2503
Cohesive energy versus lattice constant curve for fcc B v004 view 2503
Cohesive energy versus lattice constant curve for fcc N v004 view 2209
Cohesive energy versus lattice constant curve for sc B v004 view 2646
Cohesive energy versus lattice constant curve for sc N v004 view 2397


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 B at zero temperature v006 view 15327
Elastic constants for bcc N at zero temperature v006 view 15227
Elastic constants for diamond B at zero temperature v001 view 59039
Elastic constants for diamond N at zero temperature v001 view 38062
Elastic constants for fcc B at zero temperature v006 view 50577
Elastic constants for fcc N at zero temperature v006 view 14422
Elastic constants for sc B at zero temperature v006 view 14730
Elastic constants for sc N at zero temperature v006 view 14601


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 BN in AFLOW crystal prototype A13B2_hR15_166_a2h_c v002 view 61064
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v002 view 74492
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v002 view 95265
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v002 view 48790
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v002 view 90627
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v002 view 86946
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v002 view 38947
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR105_166_ac9h4i v002 view 650983
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR12_166_2h v002 view 239193
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_hR15_166_ac2h v002 view 74856
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v002 view 173524
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_oP28_58_3g2h v002 view 128909
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_oP2_51_e v002 view 42228
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP48_134_2m2n v002 view 75525
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v002 view 41560
Equilibrium crystal structure and energy for B in AFLOW crystal prototype A_tP50_134_a2m2n v002 view 263091
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_cF8_216_a_c v002 view 76740
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_186_b_b v002 view 53408
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_187_ad_be v002 view 45327
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_b_c v002 view 131486
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_c_b v002 view 69498
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hP4_194_c_d v002 view 118823
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_hR2_160_a_a v002 view 76197
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_mC16_8_4a_4a v002 view 64770
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_mC16_9_2a_2a v002 view 124345
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_oF32_70_e_f v002 view 472570
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_oP8_62_c_c v002 view 49094
Equilibrium crystal structure and energy for BN in AFLOW crystal prototype AB_tP8_131_j_l v002 view 46299


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 B v007 view 13693
Equilibrium zero-temperature lattice constant for bcc N v007 view 12880
Equilibrium zero-temperature lattice constant for diamond B v007 view 15828
Equilibrium zero-temperature lattice constant for diamond N v007 view 16550
Equilibrium zero-temperature lattice constant for fcc B v007 view 14939
Equilibrium zero-temperature lattice constant for fcc N v007 view 13984
Equilibrium zero-temperature lattice constant for sc B v007 view 12204
Equilibrium zero-temperature lattice constant for sc N v007 view 12572


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 B v005 view 44101
Equilibrium lattice constants for hcp N v005 view 32467




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