Vacancy Diusion in Silicon: Analysis of Transition State Theory

Transition state theory (TST) is the most widely used formalism for theoretical calculations of diusion coecients of defects in solids. In this work, we test its validity for the case of vacancy diusion in silicon. The diusion coecient directly obtained from molecular-dynamics simulations with a classical (Stillinger-Weber) potential is compared with TST predictions. Our results conrm the validity of TST for this system. Diusion coecient calculations for defects in solids are almost exclusively done in the framework of transi-tion state theory (TST) [1]. Within this formalism, the defect jump rate, is written a