Phase-field simulation of polarization switching and domain evolution in ferroelectric polycrystals

A phase-field model is developed for predicting the polarization switching and domain structure evolution under an applied electric field in ferroelectric polycrystals. The model takes into account realistic grain structures as well as various energetic contributions, including elastic energy, electrostatic energy, and domain wall energy. A hysteresis loop – average polarization as a function of applied electric field – is computed, and the detailed domain evolution process during switching is analyzed. In particular, the role of grain boundaries in the nucleation and growth of new domains is studied. It is shown that switching takes place through the nucleation of 90° domains at grain boundaries and subsequent growth into the grain interiors instead of direct 180° domain switching. A correlation between the domain structures in neighboring grains was observed, and polarization switching in one grain was found to affect the switching in neighboring grains.