The structure and dynamic properties of yttria-stabilized zirconia, (ZrO2)1-x(Y2O3)x, were investigated for dopant concentrations of 4.85, 10.2 and 22.7mol%Y2O3 by using molecular dynamics simulations. It was shown that the Y-O nearest-neighbor distance was longer than that of Zr-O, and the oxygen coordination number for the Y ion was a little larger than that for the Zr ion at all dopant concentrations. The self-diffusion constant of O ions exhibited a maximum at 10.2mol%Y2O3 with increasing dopant concentration. The results were in agreement with experimental measurements.

Molecular Dynamics Studies of Yttria Stabilized Zirconia. I. Structure and Oxygen Diffusion. Shimojo, F., Okabe, T., Tachibana, F., Kobayashi, M., Okazaki, H.: Journal of the Physical Society of Japan, 1992, 61[8], 2848-57