Microstructural Modeling of Ferroelectric Materials: State of the Art, Challenges and Opportunities

Abstract

In the last ten years of ongoing research in the modeling of polycrystalline ferroelectric ceramics a myriad of analytical and numerical implementations have emerged to predict and support the engineering of ferroelectrics in both its single-crystal and polycrystalline forms. Traditional atomistic approaches capture the intrinsic behaviors, and have led to great improvements in the chemistries of these systems. Similarly, macroscopic engineering approaches have focused on the development of phenomenological descriptions that capture the empirical static and time-independent behavior. At the interface of these two apparently divorced approaches, thermodynamic-based microstructural evolution descriptions inspired in phase field models have risen as the necessary link between the atomic and macroscopic levels. This new and emerging methodology starts from the predicted behaviors given by their atomic counter-parts, and resolves the effects of grain boundaries, and de-convolves the grain-grain mesoscopic interactions. Much of the future of ferroelectrics lies in the delivery of improved chemistries and microstructures, and on bridging the understanding currently existing atomistic and continuum descriptions. Overall, it is expected that current and emerging technological challenges will be the driving force to minimize ferroelectric fatigue and realize lead-free materials with performances close to currently existing (lead containing) ones. Moreover, it is expected that while an accurate understanding of the intrinsic properties of materials are key to define improved ferroelectric solids, it will be the detailed understanding of the extrinsic response of ferroelectric materials, in both bulk and thin film form, that will take these materials to reach the highest performances possible.