Nuclear Engineering and Technology

Korean Nuclear Society (한국원자력학회)
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Theoretical studies on the stabilization and diffusion behaviors of helium impurities in 6H-SiC by DFT calculations

  • Obaid Obaidullah (Physics Department, University of Science and Technology Beijing) ;
  • RuiXuan Zhao (Physics Department, University of Science and Technology Beijing) ;
  • XiangCao Li (College of Science, Xi'an Aeronautical Institute) ;
  • ChuBin Wan (Physics Department, University of Science and Technology Beijing) ;
  • TingTing Sui (Physics Department, University of Science and Technology Beijing) ;
  • Xin Ju (Physics Department, University of Science and Technology Beijing)
  • Received : 2023.02.26
  • Accepted : 2023.05.11
  • Published : 2023.08.25
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Abstract

In fusion environments, large scales of helium (He) atoms are produced by a radical transformation along with structural damage in structural materials, resulting in material swelling and degradation of physical properties. To understand its irradiation effects, this paper investigates the stability, electronic structure, energetics, charge density distribution, PDOS and TDOS, and diffusion processes of He impurities in 6HSiC materials. The formation energy indicates that a stable, favorable position for interstitial He is the HR site with the lowest energy of 2.40 eV. In terms of vacancy, the He atom initially prefers to substitute at pre-existing Si vacancy than C vacancy due to lower substitution energy. The minimum energy paths (MEPs) with migration energy barriers are also calculated for He impurity by interstitial and vacancy-mediated diffusion. Based on its calculated energy barriers, the most possible diffusion path includes the exchange of interstitial and vacancy sites with effective migration energies ranging from 0.101 eV to 1.0 eV. Our calculation provides a better understanding of the stabilization and diffusion behaviors of He impurities in 6H-SiC materials.

Keywords

Acknowledgement

The work was also financially supported by the National Key Research and Development Program of China (Grant No. 2022YFB3707501) and National Natural Science Foundation of China (Grant No. 11975043). ChuBin Wan acknowledges the funding project (No. 202106465001) by China Scholarship Council (CSC).

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