机器学习势在铁电材料研究中的应用

刘仕, 黄佳玮, 武静

Application of Machine Learning Force Fields for Modeling Ferroelectric Materials

LIU Shi, HUANG Jiawei, WU Jing

图7 基于通用原子间势模拟的温度与晶格常数的相关性^[107]

Fig.7 Correlation of temperature with lattice constant based on generalized interatomic potential simulations (T—tetragonal, C—cubic, R—rhombohedral, O—orthorhombic)
(a) PbTiO₃ (b) SrTiO₃ (c) BaTiO₃ (d) Pb_0.5Sr_0.5TiO₃ (e) KNbO₃
(f) 0.29PIN-0.45PMN-0.26PT (PIN—Pb(In_1/2Nb_1/2)O₃, PMN—Pb(Mg_1/3Nb_2/3)O₃, PT—PbTiO₃)
(g) PbZr_0.5Ti_0.5O₃ (h) K_0.5Na_0.5NbO₃ (i) 0.36PIN-0.36PMN-0.28PT