Atomistic modeling of diffuse scattering in cubic PbZrO₃

We present a joint theoretical and experimental study on diffuse scattering in cubic PbZrO. A comprehensive synchrotron data-set reveals -oriented diffuse streaks emanating from Bragg reflections and showing a strong intensity variation in the vicinity of selected points. The intensity distribution on the section reveals another system of weaker but much sharper -type diffuse lines extended along directions. These lines are slightly bent and intersect the -oriented diffuse streaks a little off the points of the Brillouin zone. Molecular dynamics simulations with an ab initio derived shell model allow one to assign observed diffuse intensity to correlations coming from different atomic species. It is shown that interactions between the Pb-related modes and the octahedra tilting modes are manifested in subtle diffuse scattering features.