Hydrogen in $\hat{I}\pm$-iron: stress and diffusion

Abstract

First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\hat{I}\pm$-Fe. Internal strains/stresses upon hydrogen absorption are a crucial factor to understand preferred absorption sites and diffusion. For high concentrations, H absorbs near the octahedral site favoring a large tetragonal distortion of the BCC lattice. For low concentration, H absorbs near the tetrahedral site minimizing the elastic energy stored on nearby cells. Diffusion paths depend on the concentration regime too; hydrogen diffuses about ten times faster in the distorted BCT lattice. External stresses of several GPa modify barriers by $\approx$ 10%, and diffusion rates by $\approx$ 30%.