Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO3 with combined first-principle-based approach and phase-field model

doi:10.1088/1674-1056/ad9e94

中国物理B ›› 2025, Vol. 34 ›› Issue (2): 27701-027701.doi: 10.1088/1674-1056/ad9e94

Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO₃ with combined first-principle-based approach and phase-field model

Cancan Shao(邵灿灿)^1,2,3 and Houbing Huang(黄厚兵)^1,2,3,†

1 Beijing Institute of Technology, Zhuhai Beijing Institute of Technology, Zhuhai 519088, China;
2 School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
3 Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2024-08-16 修回日期:2024-12-13 接受日期:2024-12-13 出版日期:2025-02-15 发布日期:2025-01-15
通讯作者: Houbing Huang E-mail:hbhuang@bit.edu.cn
基金资助:
Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100) and the National Key Research and Development Program of China (Grant No. 2019YFA0307900).

Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO₃ with combined first-principle-based approach and phase-field model

Cancan Shao(邵灿灿)^1,2,3 and Houbing Huang(黄厚兵)^1,2,3,†

1 Beijing Institute of Technology, Zhuhai Beijing Institute of Technology, Zhuhai 519088, China;
2 School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
3 Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China

Received:2024-08-16 Revised:2024-12-13 Accepted:2024-12-13 Online:2025-02-15 Published:2025-01-15
Contact: Houbing Huang E-mail:hbhuang@bit.edu.cn
Supported by:
Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100) and the National Key Research and Development Program of China (Grant No. 2019YFA0307900).

摘要/Abstract

摘要： Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.

关键词: ferroelectric phase transition, thermal hysteresis, multiscale simulation, effective Hamiltonian, phase-field model

Abstract: Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effective Hamiltonian method in conjuction with the phase-field model, we have successfully reproduced the thermal hysteresis observed in ferroelectric materials during phase transitions. The computational results regarding the electrocaloric effect from these two different computational scales closely align with experimental measurements. Furthermore, we analyze how the first-order ferroelectric phase transition gradually diminishes with an increasing applied electric field, exhibiting characteristics of second-order-like phase transition. By employing the characteristic parameters of thermal hysteresis, we have established a pathway for calculations across different computational scales, thereby providing theoretical support for further investigations into the properties of ferroelectric materials through concurrent multiscale simulations.

Key words: ferroelectric phase transition, thermal hysteresis, multiscale simulation, effective Hamiltonian, phase-field model

中图分类号: (Polarization and depolarization)

77.22.Ej

47.11.St (Multi-scale methods) 77.80.B- (Phase transitions and Curie point)

Cancan Shao(邵灿灿) and Houbing Huang(黄厚兵). Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO₃ with combined first-principle-based approach and phase-field model[J]. 中国物理B, 2025, 34(2): 27701-027701.

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Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO₃ with combined first-principle-based approach and phase-field model

Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO₃ with combined first-principle-based approach and phase-field model

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