Computer simulation of chemical diffusion in an ordered alloy

Abstract

Chemical diffusion via the agency of vacancies in a simple cubic binary alloy with long- and short-range order has been simulated using the Monte Carlo method. Results for the diagonal and cross-correlation functions collected with the time-correlation method of Allnatt are in very good agreement with previous results collected with the in-field method of Murch. It is found that despite the existence of a maximum in the composition dependence of the thermodynamic factor in the ordered structure, other terms predominate, with the result that intrinsic and interdiffusion coefficients both show minima in their compositional dependence in a manner similar to that found previously for the tracer diffusion coefficient.