Formation and structural properties of the amorphous-crystal interface in a nanocrystalline system

Abstract

Free volume Monte Carlo simulation of the melting and quenching of a Si nanosystem is used to produce an amorphous layer on top of a nanocrystal, and a completely amorphous system. The interface is kept free of any temperature gradient during the melting. We find that the crystal-amorphous transition layer is thicker than previous studies indicated, and keeps memory from the crystal structure. In amorphous bulk, the concentration of fivefold coordinated atoms is substantial, and is associated with a more open structure than fourfold-coordinated regions. All calculations were done with an empirical Tersoff potential.