The high-temperature behavior of a  =  5 (310) symmetrical tilt grain boundary was investigated by using molecular dynamics simulations and a rigid ion potential which had been fitted to this oxide. The diffusion of cation vacancies was studied at temperatures ranging from 2250 to 2650K, and a graphical analysis of the atomic trajectories was used to characterize the defect jumps. The diffusion coefficient of Ni vacancies was deduced via a calculation of the defect jump frequencies. The corresponding activation energy for vacancy migration was found to be smaller than the bulk value, as obtained by using a similar approach.

M.Meyer, T.Karakasidis, C.Waldburger: Materials Science Forum, 1996, 207-209, 525-8