Ab initio simulation of first-order amorphous-to-amorphous phase transition of silicon

Creative Commons License

Durandurdu M., DRABOLD D.

PHYSICAL REVIEW B, vol.64, no.1, 2001 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 64 Issue: 1
  • Publication Date: 2001
  • Doi Number: 10.1103/physrevb.64.014101
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül University Affiliated: No

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.