STRUCTURAL PHASE-TRANSFORMATIONS VIA 1ST-PRINCIPLES SIMULATION

Authors
FOCHER P CHIAROTTI GL BERNASCONI M TOSATTI E PARRINELLO M
Citation
P. Focher et al., STRUCTURAL PHASE-TRANSFORMATIONS VIA 1ST-PRINCIPLES SIMULATION, Europhysics letters, 26(5), 1994, pp. 345-351
Citations number
16
Categorie Soggetti
Physics
Journal title
Europhysics letters → ACNP
ISSN journal
02955075
Volume
26
Issue
5
Year of publication
1994
Pages
345 - 351
Database
ISI
SICI code
0295-5075(1994)26:5<345:SPV1S>2.0.ZU;2-E
Abstract
We present a new simulation scheme for structural phase transitions vi a first-principles molecular dynamics. The method is obtained by combi ning the Car-Parrinello method for ab initio simulation with the Parri nello-Rahman method to account for variable cell shape. We demonstrate the validity of our approach by simulating the spontaneous transforma tion of silicon from diamond to simple hexagonal phase under high pres sure.