[P] P24~P35 Computational Science

[P34] Computational Prediction of Hydrogen Diffusivities in Vanadium: Interaction between Quantum Fluctuations and Vacancy Trapping

○Sota Oshiba¹, Hajime Kimizuka¹, Akihiro Mitsuhara^2,3 (1. Nagoya　Univ., 2. Univ. Osaka, 3. Univ. Osaka 3DPTec Integrated Center)

Keywords:

hydrogen permeable membrane,machine learning potential,path integral method,kinetic Monte Carlo method,nuclear quantum effects

In this study, we quantitatively evaluated NQEs and trapping effects by vacancies on hydrogen diffusion in vanadium using machine learning-aided molecular simulations. The results suggest that this approach provides useful insights into the microscopic factors inhibiting hydrogen diffusion.