Understanding, Predicting, and Designing Ferroelectric Domain Structures and Switching Guided by the Phase-Field Method

Abstract

Understanding mesoscale ferroelectric domain structures and their switching behavior under external fields is critical to applications of ferroelectrics. The phase-field method has been established as a powerful tool for probing, predicting, and designing the formation of domain structures under different electromechanical boundary conditions and their switching behavior under electric and/or mechanical stimuli. Here we review the basic framework of the phase-field model of ferroelectrics and its applications to simulating domain formation in bulk crystals, thin films, superlattices, and nanostructured ferroelectrics and to understanding macroscopic and local domain switching under electrical and/or mechanical fields. We discuss the possibility of utilizing the structure-property relationship learned from phase-field simulations to design high-performance relaxor piezoelectrics and electrically tunable thermal conductivity. The review ends with a summary of and an outlook on the potential new applications of the phase-field method of ferroelectrics.