Ab initio molecular dynamics simulation of hydrogen diffusion in α -iron

Abstract

First-principles atomistic molecular-dynamics simulation in the microcanonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in α -iron. Hydrogen to iron ratios between θ= 1 16 and 1 2 have been considered by locating interstitial hydrogen atoms at random positions in a 2×2×2 supercell. We find that the average optimum absorption site and the barrier for diffusion depend on the concentration of interstitials. Iron Debye temperature decreases monotonically for increasing concentration of interstitial hydrogen, proving that iron-iron interatomic potential is significantly weakened in the presence of a large number of diffusing hydrogen atoms.