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

Computer Simulation of Chemical Diffusion in an Ordered Alloy. L.Zhang W.A.Oates, G.E.Murch: Philosophical Magazine A, 1988, 58[6], 937-46