Neutron and X-ray diffuse scattering of calcium-stabilized zirconia

The defect structure of calcium-stabilized zirconia (CSZ) is described in terms of a correlated distribution of microdomains within the cubic matrix of CSZ. The defect structure consists of two types of defects: microdomains based on a single oxygen vacancy with relaxed neighbouring ions and microdomains based on a pair of oxygen vacancies separated by 31/2/2a along left angle 111 right angle. The combined evaluation of neutron and X-ray data shows that the previously published structure of the single vacancy domain has to be modified: All cations next to the oxygen vacancy are most likely zirconium. This modified model leads to good agreement between observed and calculated neutron and X-ray diffraction patterns. (orig.)