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

Shuo Jin | Zendy; Lu Sun | Zendy

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

Author(s) -

Shuo Jin,

Lu Sun

Publication year - 2012

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.61.046104

Subject(s) - tungsten , impurity , isosurface , hydrogen , vacancy defect , materials science , carbon fibers , atomic physics , charge density , density functional theory , charge (physics) , atom (system on chip) , molecule , chemical physics , crystallography , computational chemistry , physics , chemistry , composite material , quantum mechanics , composite number , metallurgy , artificial intelligence , computer science , embedded system , visualization

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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