Jian-Guo Yu

Heterogeneous dynamics in yttrium dihydride with deep learning potential.

Our recent study based on ab initio molecular dynamics (AIMD) simulations [Y. Huang et al., Sci. Rep. 15, 18144 (2025)] reveals that hydrogen diffusion in YH2 at elevated temperatures proceeds through a correlated mechanism. In the current work, we develop a deep-learning interatomic potential for YH2 trained on AIMD d...