Abstract
Grain boundaries (GBs) are one of the main factors influencing the polar domain evolution of polycrystalline ferroelectrics. However, domain switching from GBs to grains remains an unsolved aspect. Previous microscopic GB assumptions hinder such theoretical investigations, assuming that the structure and properties of GB are independent of the misorientation of adjacent grains. This work investigates the competition between the energy densities and domain-switching pathways based on the formation mechanism of the GB model. It is found that the domain-switching pathways in polycrystalline ferroelectrics follow three rules: (1) domain switching occurs near low-energy-density GBs; (2) the development of domain-switching pathway originates near the low-energy-density GBs. This pathway ultimately influences the overall domain-switching process, which follows the energy minimization principle; and (3) the domain-switching trend expands to both sides of the pathways after complete formation. The domain evolution rules for polycrystalline ferroelectric materials proposed in this work are conducive to improving the performance of ferroelectric ceramics via GB engineering.
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