Structural Phase Transformations via First-Principles Simulation

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Published under licence by IOP Publishing Ltd
, , Citation P. Focher et al 1994 EPL 26 345 DOI 10.1209/0295-5075/26/5/005

0295-5075/26/5/345

Abstract

We present a new simulation scheme for structural phase transitions via first-principles molecular dynamics. The method is obtained by combining the Car-Parrinello method for ab initio simulation with the Parrinello-Rahman method to account for variable cell shape. We demonstrate the validity of our approach by simulating the spontaneous transformation of silicon from diamond to simple hexagonal phase under high pressure.

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10.1209/0295-5075/26/5/005