Multiscale modeling of ferroelectrics with stochastic grain size distribution

Abstract

Macroscopic properties of ferroelectrics are controlled by processes on the microscale, in particular the switching of crystal unit cells and the movement of domain walls, respectively. Besides these microscopic levels, the grains of a polycrystalline material constitute the mesoscopic scale. Interactions of grains with statistically distributed orientations, as a consequence of mechanical and electrostatic mismatch, give rise to for example, residual stress which in turn affects domain switching. A multiscale modeling thus has to incorporate at least three interacting scales. In this context, the condensed method has recently been elaborated as an efficient tool with low computational cost and effort of implementation. It is extended toward statistical distributions of grain sizes in a representative material volume element and amended with regard to the modeling of domain evolution. Each of the few parameters of the constitutive approach has a unique physical meaning and is adapted to available experimental values of macroscopic quantities of barium titanate taken from various sources.