The structure of yttria-stabilized material (with 4.85, 10.2 or 22.7mol%Y2O3) was modelled by using molecular dynamics simulations. For each yttria content, it was found that the Y-O nearest-neighbor distance was greater than that for Zr-O, and that the O coordination number for Y ions was slightly higher than that for Zr ions. The self-diffusion coefficient for O ions exhibited a maximum value at a Y2O3 content of 10.2mol%; in agreement with experimental data. It was concluded that Y dopant ions played an important role in O diffusion.

F.Shimojo, T.Okabe, F.Tachibana, M.Kobayashi, H.Okazaki: Journal of the Physical Society of Japan, 1992, 61[8], 2848-57