AB-INITIO SIMULATION OF PHASE-TRANSFORMATIONS UNDER PRESSURE

Authors
BERNASCONI M BENOIT M PARRINELLO M CHIAROTTI GL FOCHER P TOSATTI E
Citation
M. Bernasconi et al., AB-INITIO SIMULATION OF PHASE-TRANSFORMATIONS UNDER PRESSURE, Physica scripta. T, T66, 1996, pp. 98-101
Citations number
37
Categorie Soggetti
Physics
Journal title
Physica scripta. T → ACNP
ISSN journal
02811847
Volume
T66
Year of publication
1996
Pages
98 - 101
Database
ISI
SICI code
0281-1847(1996)T66:<98:ASOPUP>2.0.ZU;2-1
Abstract
We have recently devised a new method for ab initio simulation of soli d-solid phase transformation under pressure. The method is here applie d to the study of ice at Mbar pressure, the solid-state polymerization of acetylene under pressure and the generation of ta-C:H from compres sion of polyacetylene.