Phase-field simulations of ferro-electro-elasticity in model polycrystals with implications for phenomenological descriptions of bulk perovskite ceramics

Abstract

We investigate the role of polycrystalline disorder on the effective ferro-electro-elastic behavior of perovskite ferroelectric ceramics under electro-mechanical loading. Assuming random initial grain orientations, we use high-resolution phase-field simulations and periodic homogenization of two-dimensional model polycrystals to study the evolution of the domain microstructure within and across grains as well as the resulting effective, macroscopic polarization and strain fields under loading. The number of randomly-oriented grains in simulations, at fixed grain size and fixed numerical resolution per grain, is used to control the polycrystalline disorder. Results indicate that, when the polycrystalline samples are sufficiently disordered (i.e., when sufficiently many randomly-oriented grains are considered), their effective electromechanical response under uniaxial compression is stable, and the concomitant polarization and deformation are always aligned with the mechanical load. Thus, the present study supports the viewpoint that polycrystalline disorder in bulk perovskite ceramics stabilizes the overall ferro-electro-elastic response despite the underlying nonconvex polarization energy landscape.