Understanding oxide ion transport in cation-ordered yttria-stabilized zirconia.

Classical molecular dynamics simulations are carried out on cationically ordered yttria-doped zirconia, YZrO, at the dopant (Y) concentration of = 12.5%. A variety of Zr/Y ordered structures are examined for local migration pathways and microscopic energetics governing oxide ion transport in the system.

Understanding oxide ion transport in yttria stabilized zirconia: fresh insights from molecular dynamics simulations.

A comprehensive molecular dynamics investigation of yttria stabilized zirconia, YZrO, is carried out for a wide range of composition, = 4 to 40 mol%, and over the temperature spanning 800-2200 K. The lattice parameter of the fluorite cell shows a monotonic increase with concentration, while the self-diffusivity of the oxide ion as well as the resulting ionic conductivity shows an optimum value around = 10 mol%. These gross structural and transport properties of the system from the present study are in good agreement with previous experimental and theoretical investigations.