DFT Modelling of Interaction of Hydrogen with BBC Iron Vacancies

Authors

  • Anastasia Vladimirovna Verkhovykh Author
  • Aleksandr Aminulaevich Mirzoev Author

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

Author Biographies

  • Anastasia Vladimirovna Verkhovykh
    Post-graduate Student, General and Theoretical Physics Department
  • Aleksandr Aminulaevich Mirzoev
    Dr. Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department

Published

2015-01-28

Issue

Vol. 7 No. 1 (2015)

Section

Physics