Molecular dynamics was used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8mol%yttria-stabilized zirconia at 1273 to 2673K revealed that, although the open grain boundary structure permitted oxygen transport to occur, the rate of diffusion was not as rapid as that in the bulk of yttria-stabilized zirconia crystals.

Oxide Ion Diffusion Along Grain Boundaries in Zirconia: a Molecular Dynamics Study. Fisher, C.A.J., Matsubara, H.: Solid State Ionics, 1998, 113-115, 311-8