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12 MLFFs在碱金属K液态结构相变机制研究中的应用[120]

Fig.12 Application of MLFFs in phase transition of the liquid alkali metal potassium (a) heat capacity (cp ) at different temperatures varies with pressure[120] (b) normalized diffusion constant vs pressure for selected temperatures (D—diffusion constant) [120] (c) radial distribution functions (RDFs) g(r) at selected pressures and 650 K (d) heat map of distribution of coordination numbers vs pressure at 650 K[120] (e) electron localization function (ELF) values at 2, 16, and 26 GPa are shown in the RGB scale from 0 (blue) to 0.70 (red), with 0.35 (green) [120]