An empirically fitted atomic potential permitted a classical molecular dynamics study to be made of the static and dynamic properties of both crystalline and amorphous yttria-stabilized zirconia with typical dilute Y2O3 concentrations (i.e. 3.0 to 12.0mol%Y2O3) at 300 to 1400K. Based upon the rigid-ion model approximation, it was found - regardless of the distinctly different geometries - that the oxygen ionic conductivity went through a maximum at about 8.0mol%Y2O3; close to the experimental maximum. A lower absolute ionic conductivity was found for high-density yttria-stabilized zirconia amorphous solid, relative to crystalline yttria-stabilized zirconia. This was consistent with the trends observed experimentally in crystalline and stabilized amorphous thin films of yttria-stabilized zirconia. Contrary to yttria-stabilized zirconia crystals, interesting features of mutual diffusion were found among the heavy cations and mobile anions of the amorphous phase.

Molecular Dynamics Simulation of Yttria-Stabilized Zirconia (YSZ) Crystalline and Amorphous Solids. K.C.Lau, B.I.Dunlap: Journal of Physics - Condensed Matter, 2011, 23[3], 035401