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Stability of hydrogen in tungsten with carbon impurity: a first-principles study

Jin Shuo Sun Lu

Stability of hydrogen in tungsten with carbon impurity: a first-principles study

Jin Shuo, Sun Lu
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  • Received Date:  19 January 2011
  • Accepted Date:  04 July 2011
  • Published Online:  05 February 2012

Stability of hydrogen in tungsten with carbon impurity: a first-principles study

  • 1. School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos.50871009 and 51001006), and the “WeiShi” Foundation of Beihang University (Grant No. YWF-11-03-Q-080).

Abstract: Stability of hydrogen (H) in tungsten (W) with carbon (C) impurity is investigated by using the first-principles method. In intrinsic W, C exhibits a week attractive interaction with H at a distance of ~2.5Å, and it is the most stable site of H in the bulk W with C. In the presence of the monovacancy in W, H prefers to bind onto an isosurface of the same charge density of 0.10 Å-3, due to the existence of C. Our research finds that the monovacancy in W can contain only ten H atoms and H molecule cannot be formed in comparison with the result without C, suggesting a strong effect of C on H stability in W. When two C atoms exit in the vacancy, the charge density of the isosurface that H binds onto is 0.13 Å-3.

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