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• W2016345533 abstract "The effects of carbon (C) on hydrogen (H) trapping in tungsten (W) have been investigated by using a first-principles method, C exhibits a weak attractive interaction with H at a distance of ∼2.5 Å in intrinsic W. H is energetically favorable to be far away from C, and prefers to bind onto an isosurface of an optimal charge density of 0.10 electrons/Å3 at the vacancy with C. Such optimal charge density region shrinks when more H atoms are added, and disappears with the addition of a sixth H, which bonds strongly with C characterized by a much higher C–H charge density. The presence of C increases the trapping energy of H at the vacancy, indicating a strong effect of C on H trapping in W." @default.
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• W2016345533 date "2011-08-01" @default.
• W2016345533 modified "2023-09-24" @default.
• W2016345533 title "First-principles investigation on the effect of carbon on hydrogen trapping in tungsten" @default.
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• W2016345533 doi "https://doi.org/10.1016/j.jnucmat.2010.10.043" @default.
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