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6 MLFFs在高熵合金准静态加载过程中位错动力学研究中的应用[93,94]

Fig.6 Application of MLFFs in dislocation dynamics of high entropy alloys under qausi-static loading condition (a) expansion of dislocation loop in Ni16.67Co16.67Fe36.67Ti30 high-entropy alloys (HEAs) under shear stress τxy = 600 MPa at T = 300 K[94] (t—the duration of the simulation) (b) variation of velocity as a function of shear stress for both edge and screw dislocations at T = 300 K in Ni16.67Co16.67Fe36.67Ti30 HEAs[94] (c) dislocation line with cross-slip locking viewed from the y and z directions[93] (d110—interplanar spacing of the 110 crystal plane) (d, e) CSRO effects on screw dislocation velocity (d) and edge dislocation velocity (e) vs stress dependency at 1800 K (CSRO—chemical short-range order)[93]