A neutron diffuse scattering study of PbZrO3 and Zr-rich PbZr1–xTixO3

A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO3 is described. Following on from earlier X-ray diffuse scattering studies, supporting evidence for disordering of oxygen octahedral tilts and Pb displacements is shown in the high-temperature cubic phase. Excess diffuse scattering intensity is found at the M and R points in the Brillouin zone. A shell-model molecular dynamics simulation closely reproduces the neutron diffuse scattering pattern. Both in-phase and antiphase tilts are found in the structural model, with in-phase tilts predominating. The transition between disordered and ordered structure is discussed and compared with that seen in Zr-rich PbZr1−xTixO3.