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Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN

Los, J. H. and Kroes, J. M. H. and Albe, K. and Gordillo, R. M. and Katsnelson, M. I. and Fasolino, A. (2017):
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN.
In: Physical Review B, pp. 184108-(11), 96, (18), ISSN 2469-9950,
DOI: 10.1103/PhysRevB.96.184108,
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.184108],
[Article]

Abstract

We present an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. BN-ExTeP 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). We have implemented this potential in the molecular dynamics LAMMPS code and used it to determine some basic properties of pristine 2D h-BN and the elastic properties of defective h-BN as a function of defect density at zero temperature. Our results show that there is a strong correlation between the size of the static corrugation induced by the defects and the weakening of the in-plane elastic moduli.

Item Type: Article
Erschienen: 2017
Creators: Los, J. H. and Kroes, J. M. H. and Albe, K. and Gordillo, R. M. and Katsnelson, M. I. and Fasolino, A.
Title: Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN
Language: English
Abstract:

We present an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. BN-ExTeP 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). We have implemented this potential in the molecular dynamics LAMMPS code and used it to determine some basic properties of pristine 2D h-BN and the elastic properties of defective h-BN as a function of defect density at zero temperature. Our results show that there is a strong correlation between the size of the static corrugation induced by the defects and the weakening of the in-plane elastic moduli.

Journal or Publication Title: Physical Review B
Volume: 96
Number: 18
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 21 Nov 2017 09:33
DOI: 10.1103/PhysRevB.96.184108
Official URL: https://doi.org/10.1103/PhysRevB.96.184108
Funders: The research leading to these results received funding from the Foundation for Fundamental Research on Matter (FOM), part of the Netherlands Organisation for Scientific Research (NWO). The work was carried out on the Dutch national e-infrastructure with, the support of SURF Cooperative. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 696656 – GrapheneCore1. We thank P. G. Steeneken and G. Slotman for useful comments and, A. Loiseau and C. Bichara for supporting this project.
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