Accurate description of hydrogen diffusivity in bcc metals using machine-learning moment tensor potentials and path-integral methods

Kwon, H.*; Shiga, Motoyuki   ; Kimizuka, Hajime*; Oda, Takuji*

We estimate the diffusivity of dilute hydrogen in body-centered-cubic metals, Nb, Fe, and W, from path integral simulations using machine-learning moment tensor potentials with an accuracy level of density functional theory. Our computational results show great agreement with some experimental results that appear to be accurate. The isotope effects are also reproduced consistently with the experimental data.