Computational study of textured ferroelectric polycrystals: Texture development during templated grain growth

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.