1. Reinforcement learning-guided long-timescale simulation of hydrogen transport in metals
- Author
-
Tang, Hao, Li, Boning, Song, Yixuan, Liu, Mengren, Xu, Haowei, Wang, Guoqing, Chung, Heejung, and Li, Ju
- Subjects
Condensed Matter - Materials Science ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Computational Physics (physics.comp-ph) ,Physics - Computational Physics - Abstract
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interests. In this work, we developed a long-timescale method using reinforcement learning that simulates diffusion processes. As a testbed, we simulate hydrogen diffusion in pure metals and a medium entropy alloy, CrCoNi, getting hydrogen diffusivity reasonably consistent with previous experiments. We also demonstrate that our method can accelerate the sampling of low-energy configurations compared to the Metropolis-Hastings algorithm using hydrogen migration to copper (111) surface sites as an example.
- Published
- 2023