Phase Field Modeling of Ferroelectric Domain Wall Interactions With Charge Defects

Abstract

The overall objective of this work is to develop a theoretical model that can track the evolution of the domain structures in ferroelectric crystals, which are responsible for the non-linear electromechanical behavior of these materials. To this end, a continuum thermodynamics framework is devised, and the theory falls into the class of phase-field or diffuse-interface modeling approaches. Here a set of micro-forces and governing balance laws are postulated and applied within the second law of thermodynamics to identify the appropriate material constitutive relationships. The approach is shown to yield the commonly accepted Ginzburg-Landau equation for the evolution of the polarization order parameter. Within the theory a form for the free energy is postulated that can be applied to fit the general elastic, piezoelectric and dielectric properties of a ferroelectric material near its spontaneously polarized state. Thereafter, a principle of virtual work is specified for the theory and is implemented to devise a finite element formulation. The theory and numerical methods are used to investigate the interactions of 180° and 90° domain walls with an array of charge defects and to determine the electromechanical pinning strength of the array on the walls.