Presentation Information
[1I02]Development of a Potential Function for Fe-Mn-Ni-Si Alloys Used in Light-Water Reactor Pressure Vessel Steels Based on First-Principles Calculations and Machine Learning
*Baopu WANG1, Kota SUEYOSHI1, Liangfan ZHU1, Yuting CHEN1, Haruki KUMAGAI1, Kazunori MORISHITA1, Kenichi FUKUMOTO2, Hirotomo IWAKIRI3 (1. Kyoto Univ., 2. Univ. of Fukui, 3. Univ. of Ryukyus)
Keywords:
Fe-Mn-Ni-Si alloys,first-principles calculations,machine learning,interatomic potential function,irradiation damage
In light-water reactor pressure vessel steels, a high level of structural integrity capable of withstanding long-term operation is required, and it is particularly important to understand how irradiation-induced microstructural changes affect material properties. Fe-Mn-Ni-Si alloys have attracted attention from the standpoint of microstructural stability under irradiation, and to evaluate their irradiation damage behavior through molecular dynamics simulations, it is essential to construct an interatomic potential function that can accurately describe atomic interactions. In this study, we aim to develop a highly accurate interatomic potential function by obtaining high-precision interatomic potential datasets through first-principles calculations and by utilizing the rapidly advancing techniques of machine learning. The resulting potential function will be applied to molecular dynamics simulations of irradiation damage.