High-resolution neutron powder diffraction data were collected from a Pb(Zr 0.54 Ti 0.46 )O 3 powder sample. Data were analysed using Rietveld refinement. The diffraction patterns showed the presence of two ‘coexisting’ phases, which had the rhombohedral R 3 c and monoclinic Cm symmetries at 4 K. A phase transformation between the R 3 c and Cm phases occurred as a function of temperature. The Bragg peaks of the Cm phase showed strongly reflection-indices-dependent line broadening due to the spatial variation of the Zr/Ti ratio, δ x . This was modelled using a microstrain broadening form developed by Stephens (1999 J. Appl. Crystallogr. 32 281). Constant microstrain surfaces were plotted for each phase at different temperatures and the microscopic changes responsible for the observed changes were identified. The phase of Cm symmetry is reproducibly absent in the limit of δ x = 0.
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Frantti et al. (2003) studied this question.
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