Geodesic
Ab initio modeling of vacancy-point defects interaction in BCC iron
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 114-119 Cet article a éte moissonné depuis la source Math-Net.Ru

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Ab initio modeling of the hydrogen and vacancy-solute atom complex interaction in BCC iron are carried out. The equilibrium position and hydrogen energy trap are obtained. It was shown, that a hydrogen bond with the vacancy-solute atom complex is mainly determined by the hydrogen-vacancy interaction.
Mots-clés : ab initio, BCC iron
Keywords: hydrogen, point defects. 
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A. V. Ursaeva; M. S. Rakitin; G. E. Ruzanova; A. A. Mirzoev. Ab initio modeling of vacancy-point defects interaction in BCC iron. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 114-119. http://geodesic.mathdoc.fr/item/VYURM_2011_4_a17/

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