Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations
Prediction of flexoelectricity in BaTiO3 using molecular dynamics simulations
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DOI：
10.1088/1674-1056/ac70be
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发表时间：
2023
影响因子：
1.7
通讯作者：
Zhi Ma
中科院分区：
文献类型：
--
作者：
Long Zhou;Xulong Zhang;Yuying Cao;Fu Zheng;Hua Gao;Hongfei Liu;Zhi Ma
Abstract. The flexoelectric effect, referred as the strain gradient induced polarization, widely exists in dielectric materials, but few research groups so far have reported its molecular dynamics studies. In this study, the radial distribution function of BaTiO3 and the phase transition temperatures have been researched, which showed that the core-shell potential model is effective and the structure of BaTiO3 is stable in 10-150 K. Simulated hysteresis loops of BaTiO3 by molecular dynamics show that anisotropy can play an important role in the coercive field. Based on the rational simulation process, the cantilever beam bent angle and fixed length effects on the polarization were focused and analyzed. It was 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 present 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 using molecular dynamics.
