It was shown that methods which were based upon an encounter model for diffusion could be used to simulate grain-boundary diffusion in ceramics. Boundaries in these oxides were used as examples. The anisotropy of diffusion in boundaries (as expected on the basis of experimental data, and models which pictured a grain boundary as a dislocation array) was accurately reproduced. The calculated activation energies for grain-boundary diffusion were in reasonable agreement with experiment. There were problems in comparing the simulations with experiments on polycrystals.

Simulation of Grain-Boundary Diffusion in Ceramics by Kinetic Monte Carlo. J.H.Harding, D.J.Harris: Physical Review B, 2001, 63[9], 094102 (5pp)