Prediction of flexoelectricity in BaTiO_(3) using molecular dynamics simulations

作     者：周龙 张旭龙 曹玉莹 郑富 高华 刘红飞 马治 ong Zhou;Xu-Long Zhang;Yu-Ying Cao;Fu Zheng;Hua Gao;Hong-Fei Liu;Zhi Ma

作者机构：School of Physics and Electronic-Electrical EngineeringNingxia UniversityYinchuan 750021China State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical EngineeringNingxia UniversityYinchuan 750021China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2023年第32卷第1期

页      面：530-538页

核心收录：

学科分类：0711[理学-系统科学] 081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：Project supported by the Natural Science Funds of Ningxia,China (Grant No.ZR1221) the National Natural Science Foundation of China (Grant No.11964027)。 

主　　题：flexoelectric effect molecular dynamics phase transition hysteresis loop 

摘      要：Flexoelectric effect, referring to the strain gradient induced polarization, widely exists in dielectric materials, but its molecular dynamics has not been studied so much so far. In this work, the radial distribution function of BaTiO_(3) and the phase transition temperatures have been investigated, and the results show that the core-shell potential model is effective and the structure of BaTiO_(3) is stable in a temperature range of 10 K–150 K. Molecular dynamics simulated hysteresis loops of BaTiO_(3) show that anisotropy can play an important role in the coercive field. Based on the rational simulation process,the effects of cantilever beam bent angle and fixed length on the polarization are analyzed. It is found that the small bent angle of the curved cantilever beam can give a proportional relationship with a fixed end length and a non-linear relationship is presented when the bent angle is much larger. The prediction of flexoelectric coefficient in BaTiO_(3) is 18.5 nC/m. This work provides a computational framework for the study of flexoelectric effect by using molecular dynamics.