机器学习势在铁电材料研究中的应用
Application of Machine Learning Force Fields for Modeling Ferroelectric Materials
机器学习势在铁电材料研究中的应用 |
| 刘仕, 黄佳玮, 武静 |
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Application of Machine Learning Force Fields for Modeling Ferroelectric Materials |
| LIU Shi, HUANG Jiawei, WU Jing |
| 图9 SrTiO3 (STO)薄膜中畴界格点模型示意图，通过弯曲形变使极性畴界进行90°旋转的示意图，及应变下STO薄膜产生类电滞回线特征[ |
| Fig.9 Schematic of the domain lattice point model in SrTiO3 (STO) films (Where the domains generate spontaneous concave and convex undulations in the (001) plane, with the convex angle corresponding to the domains with upward polarization and the concave angle corresponding to the domains with downward polarization, and the domains can be oriented to rotate in order to flip the polarization. a and c are lattice parameters, and α is the angel between a-c domain) (a), schematic diagram of a 90° rotation of polarized domain boundaries by bending deformation (Pmacro is the macroscopic polarization, head-to-tail and head-to-head domain configurations are denoted as HT and HH, respectively) (b), and hysteresis-like features of the STO film under strain, and after the stress is removed, the STO can still maintain the bent state with residual polarization (c)[ |
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