Stability and low-energy orientations of interphase boundaries in multiaxial ferroelectrics: Phase-field simulations

The coexistence of different ferroelectric phases enables the tunability macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model predict stability low-energy orientations boundaries between in ferroelectrics. Taking lead zirconate titanate bismuth ferrite as two examples, demonstrate that interphase are largely determined by minimizing electrostatic elastic energies. Phase-field simulations employed analyze competition interfacial energy Our simulation results lowering crystal symmetry could occur due electrical mechanical incompatibilities phases, which can be used explain experimentally observed low-symmetry near morphotropic phase boundaries. work provides theoretical foundations for understanding controlling materials multifunctional applications.