Relative stability of cubic and different hexagonal forms of boron nitride

Boron nitride in the cubic form has a hardness approaching that of diamond. It is synthesized from a hexagonal graphitic phase. The physical behavior of the hexagonal phase depends upon the nature of layer stacking. This stacking is investigated using density functional approaches with the local den...

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Bibliographic Details
Published in:The Journal of physics and chemistry of solids 2002-03, Vol.63 (3), p.363-368
Main Authors: Mosuang, T.E., Lowther, J.E.
Format: Article
Language:English
Subjects:
A. Ceramics
C. Ab-initio calculations
Condensed matter: structure, mechanical and thermal properties
D. Elastic properties
D. Phase transitions
Exact sciences and technology
Inorganic compounds
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:Boron nitride in the cubic form has a hardness approaching that of diamond. It is synthesized from a hexagonal graphitic phase. The physical behavior of the hexagonal phase depends upon the nature of layer stacking. This stacking is investigated using density functional approaches with the local density approach being far more successful than the generalized gradient approach. Various forms of the AaAa… stacking are predicted to be stable suggesting the existence of slightly different phases of the material. At the same time the energy differences between the stacking geometries is small and associated with small changes in the inter-layer spacing. This could have implications for the h-BN to c-BN transformation.
ISSN:0022-3697
1879-2553
DOI:10.1016/S0022-3697(00)00254-7