Vacancy diffusion in silicon: Analysis of transition state theory

Abstract

Transition state theory (TST) is the most widely used formalism for theoretical calculations of diffusion coefficients of defects in solids. In this work, we test its validity for the case of vacancy diffusion in silicon. The diffusion coefficient directly obtained from molecular-dynamics simulations with a classical (Stillinger-Weber) potential is compared with TST predictions. Our results confirm the validity of TST for this system.