Physics

DFT modelling of interaction of hydrogen with BBC iron vacancies

A. V. Verkhovykh, A. A. Mirzoev

South Ural State University

Abstract: 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.

UDC: 538.915

Received: 20.10.2014

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