Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron

Abstract Energetic, crystallographic and diffusion characteristics of various interstitial configurations of H atoms and their complexes with self-point defects (SIA – self-interstitial atom, V – vacancy) in bcc iron have been calculated by molecular statics and molecular dynamics using Fe–H interatomic interaction potential developed by Ramasubramaniam et al. (2009) and modified by the authors of the present work and Fe–Fe matrix potential M07 developed by Malerba et al. (2010). The most energetically favorable configuration of an interstitial H atom is tetrahedral configuration. The energy barrier for H atom migration is 0.04 eV. The highest binding energy of all the considered complexes “vacancy – H atom” and “SIA – H atom” is 0.54 and 0.15 eV, respectively. The binding energy of H atom with edge dislocations in slip systems 〈1 1 1〉{1 1 0}, 〈1 1 1〉{1 1 2}, 〈1 0 0〉{1 0 0}, 〈1 0 0〉{1 1 0} is 0.32, 0.30, 0.45, 0.54 eV, respectively. The binding energy of H atom in VH n complexes ( n  = 1 … 15) decreases from 0.54 to 0.35 eV with increasing of n from 1 to 6. At n  > 6, it decreases to ∼0.1 eV. The temperature dependences of hydrogen isotopes (P, D, T) diffusivities have been calculated for the temperature range 70–1800 K. Arrhenius-type dependencies describe the calculated data at temperatures T T  > 250 K, the temperature dependencies of the diffusivities D P , D D , D T have a parabolic form. The diffusivities of H isotopes are within 10% at room temperature. The isotope effect becomes stronger at higher temperatures, e.g., ratios D P / D D and D P / D T at 1800 K equal 1.23 and 1.40, respectively.