Solid State Ionics, Vol.113-115, 311-318, 1998
Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study
Molecular Dynamics (MD) has been used to model oxide ion diffusion along Sigma 5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.
Keywords:YTTRIA-STABILIZED ZIRCONIA;OXYGEN DIFFUSION;DEFECT STRUCTURE;ZRO2;CONDUCTIVITY;SIMULATIONS;CRYSTALS