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.
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