Computer simulation of the correlation factors in vacancy-pair diffusion in NaCl-type lattices

Abstract

Abstract Monte Carlo Methods have been used to calculate the correlation factors of ions and vacancies when the diffusion proceeds via a bound vacancy-pair mechanism in NaCl-type lattices. The estimator proposed by Stolwijk and Bakker (1977) and the present authors' moment estimator both give slightly smaller correlation factors for the ions in comparison to those deduced analytically. However, the correlation factors of the vacancies are in good agreement with theory.