Defect structure of zirconia (Zr_0.85Ca_0.15O_1.85) at 290 and 1550 K

A quantitative interpretation of diffuse neutron scattering has yielded an accurate description of the defect structure of CaO stabilized zirconia (CSZ) at 290 and 1550 K. The defect structure is based on the correlated distribution of two different types of microdomains within the disordered structure. The first microdomain is built around a single oxygen vacancy with relaxed neighboring ions. The first neighbors are relaxed along (100>, second neighbors are relaxed along <111> and <110>. The second microdomain is built around a pair of oxygen vacancies separated by a3½/2 along <111> with a Ca ion in between. There is no qualitative change at high temperatures. The correlation length, however, decreases considerably.