PNNL

Abstract

Atomistic simulation has been used to study ionic transport in scandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mole % Sc2O3. Oxygen vacancies prefer to be second nearest neighbours to yttrium ions, but have little preference between first and second neighbour positions with respect to scandium ions. The Sc-O bond length is about 2.17 Å compared to 2.28 Å for the Y-O bond. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. A neutral cluster of two scandium ions with an oxygen vacancy in the common first neighbour position has a binding energy of -0.56 eV. The formation of such clusters may contribute to conductivity degradation of stabilized zirconia at elevated temperature.