Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations

doi:10.1088/1674-1056/ac70be

中国物理B ›› 2023, Vol. 32 ›› Issue (1): 17701-017701.doi: 10.1088/1674-1056/ac70be

Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations

Long Zhou(周龙)¹, Xu-Long Zhang(张旭龙)¹, Yu-Ying Cao(曹玉莹)¹, Fu Zheng(郑富)¹, Hua Gao(高华)¹, Hong-Fei Liu(刘红飞)¹, and Zhi Ma(马治)^1,2,†

1 School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China;
2 State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China

收稿日期:2022-02-09 修回日期:2022-04-05 接受日期:2022-05-18 出版日期:2022-12-08 发布日期:2022-12-27
通讯作者: Zhi Ma E-mail:mazhi@nxu.edu.cn
基金资助:
Project supported by the Natural Science Funds of Ningxia, China (Grant No. ZR1221) and the National Natural Science Foundation of China (Grant No. 11964027).

Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations

Long Zhou(周龙)¹, Xu-Long Zhang(张旭龙)¹, Yu-Ying Cao(曹玉莹)¹, Fu Zheng(郑富)¹, Hua Gao(高华)¹, Hong-Fei Liu(刘红飞)¹, and Zhi Ma(马治)^1,2,†

1 School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China;
2 State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China

Received:2022-02-09 Revised:2022-04-05 Accepted:2022-05-18 Online:2022-12-08 Published:2022-12-27
Contact: Zhi Ma E-mail:mazhi@nxu.edu.cn
Supported by:
Project supported by the Natural Science Funds of Ningxia, China (Grant No. ZR1221) and the National Natural Science Foundation of China (Grant No. 11964027).

摘要/Abstract

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 BaTiO₃ and the phase transition temperatures have been investigated, and the results show that the core-shell potential model is effective and the structure of BaTiO₃ is stable in a temperature range of 10 K-150 K. Molecular dynamics simulated hysteresis loops of BaTiO₃ 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 BaTiO₃ is 18.5 nC/m. This work provides a computational framework for the study of flexoelectric effect by using molecular dynamics.

关键词: flexoelectric effect, molecular dynamics, phase transition, hysteresis loop

Abstract: 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 BaTiO₃ and the phase transition temperatures have been investigated, and the results show that the core-shell potential model is effective and the structure of BaTiO₃ is stable in a temperature range of 10 K-150 K. Molecular dynamics simulated hysteresis loops of BaTiO₃ 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 BaTiO₃ is 18.5 nC/m. This work provides a computational framework for the study of flexoelectric effect by using molecular dynamics.

Key words: flexoelectric effect, molecular dynamics, phase transition, hysteresis loop

中图分类号: (Strain-induced piezoelectric fields)

77.65.Ly

02.70.Ns (Molecular dynamics and particle methods) 05.70.Fh (Phase transitions: general studies) 75.60.Ej (Magnetization curves, hysteresis, Barkhausen and related effects)

Long Zhou(周龙), Xu-Long Zhang(张旭龙), Yu-Ying Cao(曹玉莹), Fu Zheng(郑富), Hua Gao(高华), Hong-Fei Liu(刘红飞), and Zhi Ma(马治). Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations[J]. 中国物理B, 2023, 32(1): 17701-017701.

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Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations

Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations

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