Classical Molecular Dynamics Study On Crystallization Of Amorphous Silicon
Abstract
Crystallization of amorphous silicon to diamond structure under high pressures is studied with the help of classical molecular dynamics simulations, for the first time. We find that, as pressure is increased, the crystallization temperature decreases up to 10 GPa and then begins to increase. Beyond 15 GPa crystallization is not observed and the system transforms to a denser amorphous phase (HDA). Gradual densification and increase of coordination in the amorphous phase can explain the observed crystallization curve.
- Publication:
-
International Conference on Physics of Emerging Functional Materials (PEFM-2010)
- Pub Date:
- December 2010
- DOI:
- 10.1063/1.3530553
- Bibcode:
- 2010AIPC.1313..382S
- Keywords:
-
- crystallisation;
- amorphous magnetic materials;
- molecular dynamics method;
- crystal structure;
- 81.30.Hd;
- 72.15.Cz;
- 83.10.Mj;
- 74.62.Bf;
- Constant-composition solid-solid phase transformations: polymorphic massive and order-disorder;
- Electrical and thermal conduction in amorphous and liquid metals and alloys;
- Molecular dynamics Brownian dynamics;
- Effects of material synthesis crystal structure and chemical composition