Computational Modeling of x-ray Scattering Intensities During Domain Reversal in Lead-zirconate-titanate Nanosize Clusters☆

Abstract A numerical method for solids possessing several defects is applied for modeling x-ray scattering during domain reversal in nanosize lead-zirconate-titanate [Pb(Zr x Ti 1− x )O 3 , PZT] clusters. The method models particle size, shape, and defects and isolates element-specific signals. X-ray scattering intensities are computed to show how experimental and computational techniques can be applied for in-situ studies of domain reversal. Two domain boundary types are considered, the first fulfilling the electrical and mechanical compatibility conditions, and the second violating the conditions. During the initial states of the polarization reversal compatibility conditions are violated, which motivated the development of structural models and analysis methods.