PNNL

Abstract

First-principles calculations are used to investigate the effects of stacking faults (SFs) on helium trapping and diffusion in cubic silicon carbon (3C-SiC). Both extrinsic and intrinsic SFs in 3C-SiC create a hexagonal stacking sequence. The hexagonal structure is found to be a strong sink of a helium interstitial. Compared to perfect 3C-SiC, the energy barriers for helium migration near the SFs increase significantly, leading to predominant helium diffusion between the SFs in two dimensions. This facilitates the migration of helium towards interface traps, as confirmed by previous experimental reports on the nanocrystalline 3C-SiC containing a high density of SFs. This study also reveals that formation of helium interstitial clusters near the SFs is not energetically favored. The understanding gained from this study may be important for 3C-SiC applications in nuclear environments, especially when helium tolerance in the material is critical.