Monte Carlo simulation of matter transport in a concentrated alloy required, at each step, a knowledge of the jump frequencies at the disposal of the vacancy defect. After having solved most of the practical difficulties, the present contribution reported the first trial ever attempted to calculate these frequencies according to Vineyard's theory at each step of a Monte Carlo algorithm. Notwithstanding its high computational cost, this approach permitted the evaluation, with reasonable accuracy, of the tracer diffusion coefficients in disordered AuNi alloys, which were chosen as the archetype of alloys having a large size misfit.

On-The-Fly Evaluation of Diffusional Parameters during a Monte-Carlo Simulation of Disordered AuNi Alloys. J.L.Bocquet, C.Schmidt: Defect and Diffusion Forum, 2001, 194-199[1], 145-50. See also: Defect and Diffusion Forum, 2002, 203-205, 81-112