Modeling cation distributions of PbZr_0.5Ti_0.5O_3

摘要

We use neutron total scattering measurements with reverse Monte Carlo analysis methods incorporating an atom-swapping algorithm to investigate the short-range Zr/Ti cation ordering at the perovskite crystalloraphic B sites and micro structure within PbZr_0.5Ti_0.5O_3 solid solution at different temperature. Our results show that there is no Zr/Ti ordering at the B sites. TiO_6 and ZrO_6 units are rotated and distorted. The amplitude of rotations of the TiO_6 units is larger than that of the ZrO_6 units, accompanied by more distortions of the angles within the TiO_6 units.