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

Voir la notice de l'article provenant de la source Math-Net.Ru

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. 
@article{VYURM_2011_4_a12,
     author = {A. A. Mirzoev and D. A. Mirzaev and M. S. Rakitin},
     title = {Influence of impurities on hydrogen dissolution in {BCC} iron},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {77--83},
     publisher = {mathdoc},
     number = {4},
     year = {2011},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2011_4_a12/}
}
TY  - JOUR
AU  - A. A. Mirzoev
AU  - D. A. Mirzaev
AU  - M. S. Rakitin
TI  - Influence of impurities on hydrogen dissolution in BCC iron
JO  - Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
PY  - 2011
SP  - 77
EP  - 83
IS  - 4
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/VYURM_2011_4_a12/
LA  - ru
ID  - VYURM_2011_4_a12
ER  - 
%0 Journal Article
%A A. A. Mirzoev
%A D. A. Mirzaev
%A M. S. Rakitin
%T Influence of impurities on hydrogen dissolution in BCC iron
%J Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika
%D 2011
%P 77-83
%N 4
%I mathdoc
%U http://geodesic.mathdoc.fr/item/VYURM_2011_4_a12/
%G ru
%F VYURM_2011_4_a12
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/