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• W1672144842 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 $alpha$-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%." @default.
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• W1672144842 date "2008-07-25" @default.
• W1672144842 modified "2023-10-17" @default.
• W1672144842 title "Hydrogen in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>α</mml:mi></mml:math>-iron: Stress and diffusion" @default.
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• W1672144842 doi "https://doi.org/10.1103/physrevb.78.014113" @default.
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