DFT modelling of interaction of hydrogen with BBC iron vacancies

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.