Molecular dynamics methods were used to investigate the structure and ionic transport properties of interfaces in 8mol%Y2O3-stabilized zirconia. These were the S = 5 (310)/[001] and S = 13 (320)/[001] tilt grain boundary. The atomic interactions were described by using a potential function of Buckingham form. The diffusion rates of oxide ions in the polycrystalline systems showed that tilt grain boundaries reduced the overall ionic conductivity as compared with that of a single crystal of the same material. The S = 5 twist boundary could support rapid diffusion, and thus increased the total conductivity.

The Influence of Grain Boundary Misorientation on Ionic Conductivity in YSZ. C.A.J.Fisher, H.Matsubara: Journal of the European Ceramic Society, 1999, 19[6-7], 703-7