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Theoretical study of boron nitride modifications at hydrostatic pressures

Albe, K. (1997):
Theoretical study of boron nitride modifications at hydrostatic pressures.
In: Physical Review B, 55 (10), pp. 6203-6210. American Physical Society, ISSN 1098-0121,
DOI: 10.1103/PhysRevB.55.6203,
[Article]

Abstract

This paper presents a detailed study of boron nitride modifications at hydrostatic pressures. Cohesive properties of zinc blende (c-BN), wurtzite (w-BN), hexagonal (h-BN), rhombohedral (r-BN), and rocksalt structure are calculated by systematic optimization of unit cell parameters and atomic positions using total-energy density-functional methods. With focus on the very rarely discussed layered modifications the p-V equations of states are derived. It is confirmed that the isothermal bulk modulus of the sp2-bonded phases is more than 10 times smaller in comparison to the dense phases. Additionally, the equilibrium line of c-BN and h-BN in phase p-T diagram is calculated. According to recent experimental reports c-BN is predicted as a stable modification at standard conditions.

Item Type: Article
Erschienen: 1997
Creators: Albe, K.
Title: Theoretical study of boron nitride modifications at hydrostatic pressures
Language: English
Abstract:

This paper presents a detailed study of boron nitride modifications at hydrostatic pressures. Cohesive properties of zinc blende (c-BN), wurtzite (w-BN), hexagonal (h-BN), rhombohedral (r-BN), and rocksalt structure are calculated by systematic optimization of unit cell parameters and atomic positions using total-energy density-functional methods. With focus on the very rarely discussed layered modifications the p-V equations of states are derived. It is confirmed that the isothermal bulk modulus of the sp2-bonded phases is more than 10 times smaller in comparison to the dense phases. Additionally, the equilibrium line of c-BN and h-BN in phase p-T diagram is calculated. According to recent experimental reports c-BN is predicted as a stable modification at standard conditions.

Journal or Publication Title: Physical Review B
Volume of the journal: 55
Issue Number: 10
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 02 Mar 2012 12:46
DOI: 10.1103/PhysRevB.55.6203
URL / URN: http://prb.aps.org/abstract/PRB/v55/i10/p6203_1
PPN:
Funders: This work has been supported by a project of ‘‘Sächsisches Ministerium für Wissenschaft und Kunst.’’
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