Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN
| Autor: | Jaap M. H. Kroes, Jan H. Los, Mikhail I. Katsnelson, R. M. Gordillo, Karsten Albe, Annalisa Fasolino |
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| Přispěvatelé: | Radboud University [Nijmegen], Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Radboud university [Nijmegen] |
| Rok vydání: | 2017 |
| Předmět: |
[PHYS]Physics [physics]
Materials science Hexagonal crystal system Theory of Condensed Matter Nanotechnology 02 engineering and technology Function (mathematics) 021001 nanoscience & nanotechnology 01 natural sciences Bond order Crystallographic defect Molecular physics chemistry.chemical_compound Molecular dynamics chemistry Boron nitride 0103 physical sciences Zero temperature 010306 general physics 0210 nano-technology Elastic modulus |
| Zdroj: | Physical Review B, 96, 1-11 Physical Review B: Condensed Matter and Materials Physics (1998-2015) Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩ Physical Review B, 96, 18, pp. 1-11 Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩ |
| ISSN: | 2469-9950 1098-0121 1550-235X |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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