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10 MLFFs在过渡金属材料Zr-Nb合金相变机制研究中的应用：Zr-10Nb单晶形成局部层间扭转的分子动力学模拟及Zr-Nb合金的分子动力学模拟相图[108]

Fig.10 Application of MLFFs in phase transition of Zr-Nb alloy[108] (a) MD simulation of the Zr-10Nb single crystal showing the formation of local interlayer twists (LITs) (b) temperature-pressure phase diagram of Zr-Nb alloys from MD simulations