The formation of H bubbles at small-angle tilt grain boundaries in W films

The accumulation of H at the small-angle tilt grain boundary (GB) in the W(001) surface is investigated, on the basis of the first-principles calculations. By exploring the solution and diffusion behaviors of H at the GB, we find that the small-angle GB can capture the H atoms nearby, serving as a nucleation site of H bubbles. With the increasing number of trapped H atoms, the GB expands gradually, and the GBs can be unripped with an areal density of H up to 5.0 × 10¹⁵ H atoms per cm², leading to the formation of H bubbles. Moreover, H₂ molecules are observed, when the areal density of H atoms in GB is over 6.6 × 10¹⁵ atoms per cm². According to our calculations, we propose a possible formation mechanism of H bubbles observed in the experiment, which is valuable for improving the service performance of W as a plasma-facing material in nuclear fusion reactors.