The high temperature behaviour of a Σ=5 (310) symmetrical tilt grain boundary was investigated by molecular dynamics simulation using a rigid ion potential fitted to NiO. The diffusion of cation vacancies was studied at 2250 to 2650K. A graphical analysis of the atomic trajectories was used to characterise the defect jumps. The diffusion coefficient of the nickel vacancies was calculated via computation of the defect jump frequencies. The corresponding activation energy for vacancy migration was found to be smaller than for the bulk value obtained using a similar approach.

High Temperature Diffusion in a NiO Tilt Grain Boundary: a Molecular Dynamics Study. Meyer, M., Karakasidis, T., Waldburger, C.: Materials Science Forum, 1996, 207-209[2], 525-8