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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 |
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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.
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Received: 16 August 2024
Revised: 13 December 2024
Accepted manuscript online: 13 December 2024
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PACS:
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77.60.Ej
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47.11.St
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(Multi-scale methods)
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77.80.B-
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(Phase transitions and Curie point)
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| Fund: 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). |
Corresponding Authors:
Houbing Huang
E-mail: hbhuang@bit.edu.cn
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Cite this article:
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 2025 Chin. Phys. B 34 027701
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