Geodesic
Influence of impurities on hydrogen dissolution in BCC iron
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 77-83 Cet article a éte moissonné depuis la source Math-Net.Ru

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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.
Mots-clés : hydrogen adsorption, ab initio calculations
Keywords: hydrogen traps, iron alloys, density functional theory, WIEN2k. 
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     title = {Influence of impurities on hydrogen dissolution in {BCC} iron},
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A. A. Mirzoev; D. A. Mirzaev; M. S. Rakitin. Influence of impurities on hydrogen dissolution in BCC iron. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 77-83. http://geodesic.mathdoc.fr/item/VYURM_2011_4_a12/

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