Oxygen ion diffusion in yttria-stabilized zirconia was studied using molecular dynamics simulation. The oxygen ions migrated mainly via nearest-neighbour hopping amongt the tetrahedral lattice sites of zirconium ions. A linear relationship was found between the mean square displacement and time, after the oxygen ions had moved over distances much larger than the characteristic distances of the underlying crystal structure. In this diffusive region, the bulk oxygen tracer diffusion coefficient was 2.21 x 10-6cm2/s at 1759K and 3.53 x 10-6cm2/s at 2057K. The ionic conductivity, deduced from the bulk oxygen tracer diffusion coefficient, matched well the experimental values. The radial distribution function was calculated for all ion pairs in yttria-stabilized zirconia. It was found that the peak height was lower at higher temperature, due to volume expansion of the yttria-stabilized zirconia crystal.Molecular Dynamics Simulations of Oxygen Ion Diffusion in Yttria-Stabilized Zirconia. Pramananda Perumal, T., Sridhar, V., Murthy, K.P.N., Easwarakumar, K.S., Ramasamy, S.: Physica A, 2002, 309[1-2], 35-44