It was shown how methods based on an encounter model for diffusion could be used to simulate the grain-boundary diffusion coefficients in ceramics. Boundaries in NiO and Al2O3 were used as examples of the method. The anisotropy of diffusion in boundaries (expected from the picture of a grain boundary as a dislocation array and seen in experiment) was well reproduced. The calculated activation energies for grain-boundary diffusion were in reasonable agreement with experiment.

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