Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia

Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ZrO₂. From simulations performed as a function of composition the dependence of microstructure on composition is quantified, showing how it is formed from two coexisting phases, and the transformation to the stabilized cubic form is observed at higher concentrations of yttrium and higher temperatures. The effect of composition and temperature on oxygen diffusion is also studied, showing strong correlations between microstructure and diffusion.