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8 MLFFs在金属材料动态加载变形机制研究中的应用[98,99]

Fig.8 Application of MLFFs in dislocation dynamics of conventional metallic materials (a) width of dislocation core as a function of the shock velocity in the elemental metals and bcc HEAs[98] (b) phase diagram of dislocation core and spatial distribution of local shear modulus (Gatom)[98] (c) microstructure of a Zr-10Nb (atomic fraction, %) single crystal at t = 12 ps in response to [001] β shock loading[99] (TB—twin boundary)