Ferroelectric (FE) and closely related antiferroelectric (AFE) materials have unique electromechanical properties that promote various applications in the area of capacitors, sensors, generators (FE) and high density energy storage (AFE). These smart materials with extensive applications have drawn wide interest in the industrial and scientific world because of their reliability and tunable property. However, reliability issues changes its paradigms and requires guidance from detailed mechanism theory as the materials applications are pushed for better performance. A host of modeling work were dedicated to study the macro-structural behavior and microstructural evolution in FE and AFE material under various conditions.

This thesis is focused on direct observation of domain evolution under multiphysics loading for both FE and AFE material. Landau-Devonshire time-dependent phase field models were built for both materials, and were simulated in finite element software Comsol. In FE model, dagger-shape 90 degree switched domain was observed at preexisting crack tip under pure mechanical loading. Polycrystal structure was tested under same condition, and blocking effect of the growth of dagger-shape switched domain from grain orientation difference and/or grain boundary was directly observed. AFE ceramic model was developed using two sublattice theory, this model was used to investigate the mechanism of energy efficiency increase with self-confined loading in experimental tests. Consistent results was found in simulation and careful investigation of calculation results gave confirmation that origin of energy density increase is from three aspects: self-confinement induced inner compression field as the cause of increase of critical field, fringe leak as the source of elevated saturation polarization and uneven defects distribution as the reason for critical field shifting and phase transition speed. Another important affecting aspect in polycrystalline materials is the texture of material, textured materials have better alignment and the alignment reorganization is associated with inelastic strain. We developed a vector field of alignment to describe texture degree and introduced the alignment vector into our FE and AFE model. The model with alignment field gave quantatively results for the well-recognized irreversible strain in AFE virgin ceramics during the first poling process. The texture field also shows a shielding zone under mechanical loading around existing crack tip.

In conclusion, this thesis developed working models of FE and AFE material and systematically studied their behavior under multiphysics loading in a finite element analysis approach. Materials structure of polycrystal materials including grain orientation, grain boundary, defects and materials texture were tested for their effect on hysteresis and switched domain growth. Detailed microstructure development in domain switching and alignment was directly observed in this simulation.