论文标题
多轴铁电体中相间边界的稳定性和低能方向：相位模拟
Stability and low-energy orientations of interphase boundaries in multiaxial ferroelectrics: Phase-field simulations
论文作者
论文摘要
不同铁电相的共存实现了宏观特性的可调性，并从压电传感器到非挥发性记忆的广泛应用。在这里，我们开发了一个热力学模型，以预测铁电相不同阶段之间边界的稳定性和低能方向。以两个例子为例，以锆酸钛酸钛酸钛酸盐和鞭毛铁氧体为例，我们证明了相间边界的低能方向在很大程度上通过最小化静电和弹性能来确定。使用相位模拟来分析界面能量与静电和弹性能之间的竞争。我们的仿真结果表明，由于两个阶段之间的电和机械不相容性可能会降低晶体对称性，这可用于解释实验观察到的低对称阶段在形态学相边界附近。我们的工作提供了理论基础，用于理解和控制铁电材料中多功能应用中的相间边界。
The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the stability and low-energy orientations of boundaries between different phases in ferroelectrics. Taking lead zirconate titanate and bismuth ferrite as two examples, we demonstrate that the low-energy orientations of interphase boundaries are largely determined by minimizing the electrostatic and elastic energies. Phase-field simulations are employed to analyze the competition between the interfacial energy and the electrostatic and elastic energies. Our simulation results demonstrate that the lowering of crystal symmetry could occur due to the electrical and mechanical incompatibilities between the two phases, which can be used to explain the experimentally observed low-symmetry phases near morphotropic phase boundaries. Our work provides theoretical foundations for understanding and controlling the interphase boundaries in ferroelectric materials for multifunctional applications.
