Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study

Wenyi Wang, Chuan Li, Shun Li Shang, Jianzhu Cao, Zi Kui Liu, Yi Wang, Chao Fang

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Silicon carbide (SiC) is the main diffusion barrier of tri-isotropic particles in high-temperature gas-cooled reactor pebble-bed modules (HTR-PMs). When analyzing the source term of tritium in a HTR-PM primary circuit, it is essential to determine the amount of tritium released, which requires the diffusion coefficient of tritium in SiC. In the present work, the diffusion behavior of hydrogen in 3C-SiC is investigated using density functional theory-based first-principles calculations, which can be used to estimate the diffusivity of tritium while ignoring the neutron and mass effects. Different charge states of hydrogen (i.e., H0, H and H+) and all possible low-energy configurations and diffusion paths are also considered in the calculations. The results indicate that the charge state of hydrogen changes from negative to positive with the increase in Fermi energy. In addition, the most stable position of H in SiC is a tetrahedral site surrounded by four Si atoms. Furthermore, minimum diffusion barriers of 0.45, 0.46 and 1.52 eV are determined for H0, H and H+, respectively. The calculated diffusion coefficients from the present work agree well with those computed in the literature. In addition, the experimental results are closer to the negative hydrogen values computed in this study, indicating that the most likely charge state of hydrogen is negative. Our calculations provide a good reference for nuclear safety evaluation in HTR-PMs using the diffusivity of hydrogen in SiC.

Original languageEnglish (US)
Article number103181
JournalProgress in Nuclear Energy
StatePublished - Jan 2020

All Science Journal Classification (ASJC) codes

  • Nuclear Energy and Engineering
  • Safety, Risk, Reliability and Quality
  • Energy Engineering and Power Technology
  • Waste Management and Disposal


Dive into the research topics of 'Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study'. Together they form a unique fingerprint.

Cite this