The energetics of helium and hydrogen atoms in β-SiC: an ab initio approach

Silicon carbide is a prime candidate for plasma-facing materials in future fusion reactors. The formation energies of various interstitial configurations of helium and hydrogen atoms in β-SiC were estimated based on density functional theory. Special consideration was given to the helium and hydrogen interstitials as the bubble seeds in β-SiC. From an energetic point of view, only one helium atom could position itself into the tetrahedral sites. However, up to three hydrogen atoms could easily position themselves into the tetrahedral sites by forming a stable H2 molecule or a 3H-trimer that was newly identified in this study. Based on the different behaviors of helium and hydrogen, an explanation is proposed for the experimental observations of bubble formation in irradiated β-SiC.