Ab initiosimulation of first-order amorphous-to-amorphous phase transition of silicon
- 1 June 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (1) , 014101
- https://doi.org/10.1103/physrevb.64.014101
Abstract
The pressure-induced phase transition in amorphous silicon (a-Si) is studied using ab initio constant-pressure molecular-dynamic simulations. Crystalline silicon (c-Si) shows a phase transformation from diamond-to-simple hexagonal at 29.5 GPa, whereas a-Si presents an irreversible sharp transition to an amorphous metallic phase at 16.25 GPa. The transition pressure of a-Si is also calculated from the Gibbs free energy curves and it is found that the transformation takes place at about 9 GPa in good agreement with the experimental result of 10 GPa. We also study the electronic character of the pressure-induced insulator to metal transition.Keywords
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