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The role of H atoms in the formation of irradiation-induced He bubbles in SiC grain boundaries (GBs) is unclear. The effects of H on the formation energies ( E fs) and diffusion behaviour of He in the 3 C -SiC twin boundary (TB) were studied using the density functional theory. We observed that a He atom stabilises at three typical sites in the 3 C -SiC (310) TB with  E fs = 1.95, 2.05, and 1.67 eV, which are significantly lower than those in the SiC grains. The addition of the H atom shifts the stable sites of He in the TB and increases  E fs to 4.66, 3.96, and 5.13 eV. The minimum energy pathways for He diffusion in TB were changed by the addition of H atom. Moreover, the H atom reduces the barrier from 3.69 to 1.04 eV for the He diffusion in one TB void and increases it from 1.30 to 4.08 eV for the He diffusion between adjacent TB voids. We interpreted the above results through the Bader charge, density of states, and atomic force analysis. The results indicate that H promotes the in-void diffusion but suppresses the inter-void diffusion of He atoms in SiC GBs, which favours the aggregation and nucleation of He in SiC GBs.

Hydrogen-promoted in-void diffusion of helium in a 3 C -SiC(310) twin boundary: a first-principles study