Atomistic simulations, using a modified molecular dynamics method, were used to calculate the effect of neutral impurities upon the activation energies and diffusion pathways of vacancy migration in the {310} and {410} tilt grain boundaries. It was shown that there was a correlation between the size of the impurity ion and its favoured position within the boundary. The presence of impurities increased the activation energies and diffusion pathways to a greater extent for the {310} boundary than for the {410} boundary.

The Effect of Impurities on Vacancy Migration at NiO Grain Boundaries. D.J.Harris, J.H.Harding: Radiation Effects and Defects in Solids, 1999, 151[1-4], 1117-21