Vibrational properties and phase stability of boron nitride
Abstract
The structural phases of boron nitride are studied theoretically and experimentally in different regimes of temperature and pressure. Unexpected thermodynamic properties are found in the hexagonal and rhombohedric honeycomb phases by means of X-ray diffraction. In particular, the presence of stacking disorder alters dramatically the equations of state and the relative compressibilities of the otherwise very similar structures. These results are rationalized in terms of ab initio structural and vibrational calculations and of classical molecular dynamics modelization.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2001
- Bibcode:
- 2001APS..MARE17013S