Vestnik Yuzhno-Ural'skogo Gosudarstvennogo Universiteta. Seriya "Matematika. Mekhanika. Fizika"
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Vestnik Yuzhno-Ural'skogo Gosudarstvennogo Universiteta. Seriya "Matematika. Mekhanika. Fizika", 2011, Issue 4, Pages 77–83 (Mi vyurm226)  
Physics

Influence of impurities on hydrogen dissolution in BCC iron

A. A. Mirzoev, D. A. Mirzaev, M. S. Rakitin

South Ural State University
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Abstract: Influence of small concentrations of impurities ($\mathrm{Pd, Ti, Cr, Mn, V}$) on hydrogen dissolution energy in BCC iron has been investigated by ab initio calculations based on density functional theory. Volume effects during the impurities insertion have been studied. $\mathrm{Pd, Ti}$, and $\mathrm{Cr}$ solutes were found to have the most effect on hydrogen dissolution energy, what explains hydrogen trapping on them.
Keywords: hydrogen adsorption, hydrogen traps, iron alloys, density functional theory, ab initio calculations, WIEN2k.
Received: 18.03.2011
Document Type: Article
UDC: 541.16
Language: Russian
Citation: A. A. Mirzoev, D. A. Mirzaev, M. S. Rakitin, “Influence of impurities on hydrogen dissolution in BCC iron”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2011, no. 4, 77–83
Citation in format AMSBIB
\Bibitem{MirMirRak11}
\by A.~A.~Mirzoev, D.~A.~Mirzaev, M.~S.~Rakitin
\paper Influence of impurities on hydrogen dissolution in BCC iron
\jour Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz.
\yr 2011
\issue 4
\pages 77--83
\mathnet{http://mi.mathnet.ru/vyurm226}
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