The diffusion of a sorbate in a solid body bisected by a narrow straight grain boundary was simulated using a combination of the so-called floating random walk Monte Carlo technique and a modified technique of that sort, particularly applicable to the study of random walks inside narrow grain boundaries. The results were compared to the published solutions obtained from deterministic methods. Complex composite processes involving simultaneous bulk, grain boundary, and surface diffusion were simulated as well, using the techniques so developed, so as to show that the computations were quite feasible, even though at this point the results could not always be verified by comparison to known solutions.

Monte Carlo Simulation of Simultaneous Bulk, Grain Boundary, and Surface Diffusion. W.W.Brandt: The Journal of Chemical Physics, 1973, 59[10], 5562-70