Journal
JOURNAL OF NUCLEAR MATERIALS
Volume 421, Issue 1-3, Pages 176-180Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2011.09.019
Keywords
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Funding
- NSFC [50971029]
- MOST of China [2009G8109004, 2011GB108000]
- NSFC-ANR [51061130558]
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Lattice distortion induced by high concentration of H is believed to be precursor of H blistering in single crystalline W (SCW) during H isotope irradiation. However, the critical H concentration needed to trigger bond-breaking of metal atoms presents a challenge to measure. Using density functional theory, we have calculated the formation energy of a vacancy and a self-interstitial atom (SIA) in supersaturated defect-free SCW with various H concentrations. When the ratio of H:W exceeds 1:2, the formation of both vacancies and self-interstitials becomes exothermic, meaning that spontaneous formation of micro-voids which can accommodate molecular H-2 will occur. Molecular H-2 is not allowed to form, and it is not needed either at the very initial stage of H blistering in SCW. With supersaturated H, the free volume at the vacancy or SIA is greatly smeared out with severe lattice distortion and more H can be trapped than in the dilute H case. (C) 2011 Elsevier B.V. All rights reserved.
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