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Electric field-induced antiferroelectric-ferroelectric phase transition and the associated nonlinear dielectric behavior in particulate composites are investigated for achieving a high dielectric capacity. A phenomenological thermodynamic model based on the Landau theory is first developed to discuss the generic phenomena of a temperature-electric field phase diagram, coexistence of antiferroelectric and ferroelectric phases, field-induced antiferroelectric-ferroelectric phase transition, and nonlinear dielectric behavior. The model is then used to carry out the phase field simulation of particulate nonlinear dielectric composites. It is found that the composites exhibit nonlinear dielectric behaviors, and the depolarization field in the composites helps reduce the dielectric hysteresis and enhance the reversibility of antiferroelectric-ferroelectric phase transitions, which are desired for energy storage applications. The simulations also reveal the underlying domain-level mechanisms for nucleation and growth processes of the phase transitions. It is shown that the macroscopic properties of the composites sensitively depend on the directional alignment of the antiferroelectric filler particles, and thus the filler morphology is an effective control variable in designing nonlinear dielectric composites. [ABSTRACT FROM AUTHOR]

Quantitative relationships between processing, microstructure, and properties in textured ferroelectric polycrystals and the underlying responsible mechanisms are investigated by phase field modeling and computer simulation. This study focuses on three important aspects of textured ferroelectric ceramics: (i) grain microstructure evolution during templated grain growth processing, (ii) crystallographic texture development as a function of volume fraction and seed size of the templates, and (iii) dielectric and piezoelectric properties of the obtained template-matrix composites of textured polycrystals. Findings on the first two aspects are presented here, while an accompanying paper of this work reports findings on the third aspect. In this paper, grain microstructure evolution in the polycrystalline matrix with different template volume fractions and seed sizes is simulated. To quantitatively characterize the crystallographic texture development during templated grain growth processing, a numerical algorithm is developed to compute the diffraction peak intensities and Lotgering factor of the simulated polycrystals during grain microstructure evolution. This novel approach provides a direct link between phase field simulation and diffraction experiment. This computational study clarifies the effects of the template volume fraction and template seed size on the final grain microstructure and texture. It is found that, while the degree of crystallographic texture generally increases with increasing template volume fraction, it is the average distance between template seeds that plays an important role. This finding suggests that reducing the template seed size and shortening the seed distance is an effective way to achieve higher texture at a lower template volume fraction, which is highly desired for enhancing the piezoelectric properties of ferroelectric polycrystals. The computational results are compared with complementary experiments, where good agreement is obtained. [ABSTRACT FROM AUTHOR]

The effects of depolarization field on the dielectric and piezoelectric properties of ferroelectric ceramic particle-filled polymer-matrix composites are investigated at the underlying domain level. Phase field modeling and simulation reveals that the macroscopic properties of the composites are dominated by depolarization field effect, which depends on the arrangement and alignment rather than the size or internal grain structure of the ferroelectric particulates. It is found that 0-3 particulate composites with random dispersion of ferroelectric particles behave essentially like linear dielectric rather than ferroelectric materials, and domain-level analysis reveals the physical mechanism for lack of domain switching or hysteresis as attributed to strong depolarization effect. Thus, without effective reduction or elimination of the depolarization field, the composites cannot benefit from the functional fillers regardless of their superior properties. In order to exhibit the desired ferroelectric behaviors, it necessitates continuous ferroelectric phase connectivity in the composites. [ABSTRACT FROM AUTHOR]