The principal indirect and direct Monte Carlo methods for calculating the Onsager phenomenological transport coefficients in solid-state diffusion were first reviewed. A Monte Carlo method was proposed that made use of a steady-state calculation of a flux of atoms that was driven by a difference in chemical potential of the atoms between a source and a sink plane. The method was demonstrated for the simple cubic one component lattice gas with nearest neighbor interactions. The method gave results which were in good agreement with a Monte Carlo method based on Einsteinian expressions for the phenomenological coefficients.

Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods. I.V.Belova, M.J.Brown, G.E.Murch: Defect and Diffusion Forum, 2006, 249, 27-34