DFT Modelling of Interaction of Hydrogen with BBC Iron Vacancies
Authors
Anastasia Vladimirovna Verkhovykh
South Ural State University
Aleksandr Aminulaevich Mirzoev
South Ural State University
Keywords:
first-principles calculations, bcc iron, hydrogen, vacancy, binding energy
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, South Ural State University
Post-graduate Student, General and Theoretical Physics Department
Aleksandr Aminulaevich Mirzoev, South Ural State University
Dr. Sc. (Physics and Mathematics), Professor, General and Theoretical Physics Department
