Classical Molecular Dynamics Study On Crystallization Of Amorphous Silicon

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.