Effect of H and Pd atoms on the migration of He atoms in 3C–SiC

Zhao, Shangquan; Chen, Changyong; Ran, Guang

doi:10.1016/j.pnucene.2023.104896

Cited by 4 publications

(1 citation statement)

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“…Density functional theory (DFT) is a potent tool for investigating atomic energetics and kinetics in materials. It has been employed extensively to study defects and helium behavior in 3C-SiC [13,14,[19][20][21][22][23]. Several studies have utilized ab initio methods based on DFT to investigate the interaction between native point defects and SFs in 3C-SiC [13,14,23].…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of helium behavior near stacking faults in 3C-SiC

Wang,

Zhang,

Jiang

et al. 2024

J. Phys. D: Appl. Phys.

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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 the formation of helium interstitial clusters near the SFs is not energetically favored. The findings from this study enhance our comprehension of helium behavior in faulted 3C-SiC, offering valuable insights for the design of helium-tolerant SiC materials intended for reactor applications.

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