Article ID Journal Published Year Pages File Type
5454447 Journal of Nuclear Materials 2017 26 Pages PDF
Abstract
We systemically investigated diffusion and retention of hydrogen (H) in vanadium (V) in presence of Ti/Cr and determined the stability of Hn clusters and Hn-vacancy clusters (n = 1-6) near Cr/Ti using first-principles calculations. H prefers a tetrahedral site near Ti than other interstitial sites. H-Cr interactions have a weak repulsion contrarily H-Ti interactions have a weak attraction. Kinetically, H diffusion barrier decreases towards Ti, while it increases towards Cr. Ti and Cr block H mobility in V alloys. Moreover, Hn Ti clusters are quite stable while HnCr clusters are less stable. Ti enhances H retention by acting as a trapping site for multiple H atoms in similar with vacancy, and a Ti atom can trap at least six H atoms. The stability of H-vacancy-Cr/Ti complexes and vacancy-Cr/Ti trapping for multiple H atoms are discussed. The findings are valuable for understanding the mechanism of H bubble nucleation and H embrittlement under irradiation.
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Physical Sciences and Engineering Energy Nuclear Energy and Engineering
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