Diffusion of Hydrogen into and through γ-Iron by Density Functional Theory

摘要: Abstract This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate diffusion through (100), (110) and (111) surfaces γ-Fe. The preferred adsorption sites respective energies for were established each plane, as well a minimum energy pathway diffusion. H atoms adsorb ∼4.06 eV, ∼3.92 eV ∼4.05 eV, respectively. barriers bulk-like are ∼0.6 eV, ∼0.5 eV ∼0.7 eV, compared these calculated previously obtained experimental data in Arrhenius plot, which indicates good agreement between experimentally measured theoretically predicted activation energies. Texturing austenitic steels such that grains preferentially exposed at cleavage planes may be possibility reduce embrittlement.