Molecular dynamics simulation of oxygen diffusion in cubic yttria-stabilized zirconia: Effects of temperature and composition

• Oxygen diffusion in YSZ is studied by molecular dynamics simulations.
• Combined effects of temperature and sample composition are considered.
• Three parameter sets are used for Born–Mayer–Huggins interaction potentials.
• Diffusion maximum is observed for samples containing 5–7 mol% Y2O3.
• Diffusion activation energy increases with increasing Y2O3 content.

Diffusion of oxygen ions in yttria-stabilized zirconia was studied using constant-volume molecular dynamics simulations for temperatures ranging from 1000 K to 2000 K and for varied compositions between 4 and 12 mol% Y2O3. Non-monotonic dependence of diffusion coefficients on yttria content was observed with a maximum at 5–7 mol%. With increasing temperature the position of diffusion maximum was drifting towards higher Y2O3 content. The highest oxygen diffusion coefficients were obtained for Y2O3 concentrations close to the limit of cubic phase stability region. Diffusion activation energies increased monotonically with increasing concentration of the dopant.