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
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 Type	Simulator Model
KIM API Version	2.3
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 All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 6.29535e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	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 Memory leak detected.	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 Thread safety can only be checked for KIM Models.	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.

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.

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.

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.

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.

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.

Cubic Crystal Basic Properties Table

Species: B

Species: N

Click to view files

Click to view download archives