机器学习分子动力学辅助材料凝固形核研究进展

陈名毅, 胡俊伟, 余耀辰, 牛海洋

Advances in Machine Learning Molecular Dynamics to Assist Materials Nucleation and Solidification Research

CHEN Mingyi, HU Junwei, YU Yaochen, NIU Haiyang

图7 碳酸钙球霰石相的晶体结构解析^[102]

Fig.7 Research on crystal structure of vaterite CaCO₃^[102]
(a) theoretically grown vaterite with an intergrowth of different polytypic structures (The symbols “+” and “-” inserted indicate the stacking sequences of carbonate layers)
(b) selected area electron diffraction (SAED) pattern of vaterite along [103]_m,_{where the subscript letter “m” denotes the monolithic crystal system
(c) two-dimensional free energy surface of vaterite as a function of order parameter and temperature}