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.
Focher, P., Chiarotti, G., Bernasconi, M., Tosatti, E., Parrinello, M. (1994). STRUCTURAL PHASE-TRANSFORMATIONS VIA 1ST-PRINCIPLES SIMULATION. EUROPHYSICS LETTERS, 26(5), 345-351 [10.1209/0295-5075/26/5/005].
STRUCTURAL PHASE-TRANSFORMATIONS VIA 1ST-PRINCIPLES SIMULATION
BERNASCONI, MARCO;
1994
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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