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7 MLFFs在金属纳米多晶力学行为中的应用[97]

Fig.7 Application of MLFFs in the mechanical behavior of nanocrystalline alloys[97] (a) a polycrystalline model for the quaternary NbMoTaW multi-principal element alloys (MPEA) with atoms colored according to the common neighbor analysis algorithm to identify different structure types (cyan: bulk bcc; orange: grain boundary (GB)) (b) the same polycrystalline model after random initialization with equimolar quantities of Nb, Mo, W, and Ta. Atoms are colored by elements (c) snapshot of polycrystalline model after hybrid Monte Carlo/molecular dynamics (MC/MD) simulations