Self-diffusion, deformation and melting in silicon—microscopic link

Abstract

The possible role of Pandey's concerted exchange mechanism in silicon diffusion and deformation is discussed with reference to atomistic computer calculations using a form of interatomic total energy potential devised and modified by Tersoff. Our conclusion is that, if concerted exchange is viable for self-diffusion, then a similar mechanism should exist for the creation of edge dipoles in high-temperature-deformed silicon and in silicon near its melting point. We show that a metastable state created during concerted exchange is in fact the smallest conceivable faulted edge dipole.