机器学习型分子力场在金属材料相变与变形领域的研究进展

李志尚, 赵龙, 宗洪祥, 丁向东

Machine-Learning Force Fields for Metallic Materials: Phase Transformations and Deformations

LI Zhishang, ZHAO Long, ZONG Hongxiang, DING Xiangdong

图1 机器学习型分子力场(MLFFs)的构造示意图[32~34]

Fig.1 Schematic of machine-learning force fields (MLFFs)[32-34] (i, j, k represent three different atoms; rij denotes the distance between atom i and atom j; rik denotes the distance between atom i and atom k; θjik represents the angle formed by the central atom i with atoms k and j)