Atomistic simulation techniques were used to study the effect of pressure upon atomic transport in the 410/[001] tilt grain boundary. The approach used was to compare the diffusion pathways and migration energies for cation and anion vacancy migration at 0 and 40GPa. It was found that the effect of pressure was to increase the migration energies and to increase the tendency of vacancies to reside in boundary, rather than bulk, lattice sites. When present in significant concentrations, the vacancies were bound and remained bound during diffusion; thus resulting in migration energies which were similar to those found for bulk diffusion. The results therefore suggested that, as expected, the boundary exhibited higher diffusivities than did the bulk but that this was a result of the larger number of mobile species rather than of lower migration energies.

Atomistic Simulation Studies on the Effect of Pressure on Diffusion at the MgO 410/[001] Tilt Grain Boundary. D.J.Harris, G.W.Watson, S.C.Parker: Physical Review B, 2001, 64[13], 134101 (7pp)