Structural Phase Transformations via First-Principles Simulation
- 10 May 1994
- journal article
- Published by IOP Publishing in Europhysics Letters
- Vol. 26 (5) , 345-351
- https://doi.org/10.1209/0295-5075/26/5/005
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.Keywords
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