Molecular-dynamics simulation of structural and thermodynamic properties of boron nitride

Structural and thermodynamic properties of cubic boron nitride (c-BN) under pressure and for varying temperature are studied by molecular-dynamics (MD) simulation with the use of a well-tested Tersoff potential. Various physical quantities including the thermal expansion coefficient and heat capacit...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 1998-06, Vol.10 (23), p.4975-4984
Main Authors: Sekkal, W, Bouhafs, B, Aourag, H, Certier, M
Format: Article
Language:English
Subjects:
Computer simulation of liquid structure
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Heat capacities of solids
Physics
Structure of liquids
Structure of solids and liquids
crystallography
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:Structural and thermodynamic properties of cubic boron nitride (c-BN) under pressure and for varying temperature are studied by molecular-dynamics (MD) simulation with the use of a well-tested Tersoff potential. Various physical quantities including the thermal expansion coefficient and heat capacity are predicted. Our simulation is extended to study liquid boron nitride at various densities.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/10/23/006