Geodesic
DFT modelling of interaction of hydrogen with BBC iron vacancies
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 7 (2015) no. 1, pp. 48-56

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The paper presents the results of ab initio modelling of the interaction of the hydrogen atom with a bbc iron vacancy in both ferromagnetic and (for the first time) paramagnetic bcc iron. Fifteen non-equivalent magnetic configurations were obtained. Five of them having the lowest energy were chosen for further analysis. The H-O-site distance is 0,23 Å in both paramagnetic and ferromagnetic bcc iron. The energy of the hydrogen-vacancy binding is 0,60 and 0,27 for bbc iron paramagnetic and ferromagnetic states, respectively.
Keywords: first-principles calculations; bcc iron; hydrogen; vacancy; binding energy. 
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     title = {DFT modelling of interaction of hydrogen with {BBC} iron vacancies},
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A. V. Verkhovykh; A. A. Mirzoev. DFT modelling of interaction of hydrogen with BBC iron vacancies. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 7 (2015) no. 1, pp. 48-56. http://geodesic.mathdoc.fr/item/VYURM_2015_7_1_a7/