Abstract While extensive experimental activities have been carried out to study the phase transitions and ferroelectric properties of BaZrxTi1-xO3 solid solutions, the corresponding theoretical understanding is largely lacking due to the unavailability of thermodynamic potentials for this system. In this work, an eighth-order polynomial of thermodynamic potential for BaZrxTi1-xO3 (x≤0.3) solid solutions is established based on the existing potential coefficients of BaTiO3 and theexperimentally measured phase diagram of BaZrxTi1-xO3 solid solutions. It is then employed to predict and understand the domain structures and switching for BaZrxTi1-xO3 (x ≤0.3) single crystals using phase-field simulations. The simulated domain structures and switching are consistent with thermodynamic analysis and available experimental measurements, validating the established thermodynamic potential. It is expected that this thermodynamic potential will find wide applications to studying the phase transitions and ferroelectric properties of BaZrxTi1-xO3 (x ≤0.3) bulk and nanoscale materials.

中文翻译：

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Ba(Zr Ti1−)O3 固溶体的相变、畴结构和转换的热力学和相场研究

摘要 虽然已经进行了大量的实验活动来研究 BaZrxTi1-xO3 固溶体的相变和铁电性质，但由于该系统的热力学势不可用，因此在很大程度上缺乏相应的理论理解。在这项工作中，基于现有的BaTiO3势系数和BaZrxTi1-xO3固溶体的实验测量相图，建立了BaZrxTi1-xO3（x≤0.3）固溶体热力学势的八阶多项式。然后使用相场模拟来预测和理解 BaZrxTi1-xO3 (x ≤ 0.3) 单晶的域结构和转换。模拟的域结构和转换与热力学分析和可用的实验测量一致，验证已建立的热力学势。预计这种热力学势将广泛应用于研究 BaZrxTi1-xO3 (x ≤ 0.3) 块状和纳米级材料的相变和铁电性质。