Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO_(3) with combined first-principle-based approach and phase-field model  

作　　者：Cancan Shao Houbing Huang 邵灿灿;黄厚兵

机构地区：[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

出　　处：《Chinese Physics B》2025年第2期454-461,共8页中国物理B(英文版)

基　　金：Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100);the National Key Research and Development Program of China (Grant No. 2019YFA0307900)。

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 

分 类 号：O17[理学—数学]