Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 63, Issue 3, Pages 363-368Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0022-3697(00)00254-7
Keywords
ab-initio calculations; phase transitions; ceramics; elastic properties
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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. (C) 2002 Elsevier Science Ltd. All rights reserved.
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