The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.
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