We present a new method for first-principles numerical simulation of solid-solid phase transformation. The method is applied to the study of pressure induced transformations in silicon and carbon.
Bernasconi, M., Chiarotti, G., Focher, P., Scandolo, S., Tosatti, E., Parrinello, M. (1995). First-principle-constant pressure molecular dynamics. Intervento presentato a: 6th International Conference on High Pressure Semiconductor Physics (HPSP VI) AUG 21-24, Vancouver, Canada [10.1016/0022-3697(94)00228-2].
First-principle-constant pressure molecular dynamics
Bernasconi, M;
1995
Abstract
We present a new method for first-principles numerical simulation of solid-solid phase transformation. The method is applied to the study of pressure induced transformations in silicon and carbon.
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