Monte Carlo simulation study of diffuse scattering in PZT, Pb(Zr,Ti)O 3

Abstract

Transverse polarized diffuse streaks have been observed in diffraction patterns of Pb(Zr1-x Ti x)O3 (PZT) ceramics for compositions ranging from x = 0.3 (rhombohedral phase) to x = 0.7 (tetragonal phase) including the important morphotropic phase boundary (MPB) region (x = 0.48). The streaks correspond to diffuse planes of scattering in three dimensions, and these are oriented normal to the (cubic) $$ \langle 111\rangle-{c} $$ directions. A Monte Carlo (MC) model has been developed that convincingly reproduces the observed diffraction patterns. In this model, the displacements of Pb ions running in chains along each of the $$ \langle 111\rangle-{c} $$ directions are directed along the chain and are strongly correlated from cell to cell. There is no evidence of lateral correlation. Neighboring chains are essentially independent. At this stage, it is not clear what role the local order revealed by the scattering might play in governing the exceptional piezo-electric properties of the material, but its presence requires the currently accepted models for the average structure to be reassessed.