Surface and Thermodynamic Interatomic Force Fields for Silicon Clusters and Bulk Phases

Abstract

We show that when the angular dependence of three-body forces is adjusted to describe covalent-metallic phase transitions rather than small-amplitude atomic vibrations, a simple and accurate force field is obtained which is easily extended to describe energies and structures of ${\mathrm{Si}}_{n}$ vapor-phase clusters ($3\ensuremath{\le}n\ensuremath{\le}10$). Our model may have widespread applications to amorphous phases, melting, and extended defects.