By employing a first-principles method, a study was made of the stability, diffusivity and permeation properties of hydrogen and its isotopes in body-centered cubic vanadium. A single H atom was found to favor the tetrahedral interstitial site in V. The charge density distribution exhibited a strong interaction between H and its neighboring V atoms. Analysis of DOS and Bader charge revealed that the occupation number of H-induced low energy states was directly associated with the stability of H in V. Further, H was shown to diffuse between the neighboring tetrahedral interstitial sites with a diffusion barrier of 0.07eV. Diffusion coefficients and permeabilities of H isotopes in V were estimated with empirical theory. At a typical temperature of 800K, the diffusion coefficient and the permeability of H were 2.48 × 10-4cm2/s and 2.19 × 10-9mol/msPa1/2, respectively.

Dissolution, Diffusion and Permeation Behavior of Hydrogen in Vanadium: a First-Principles Investigation. J.Luo, H.B.Zhou, Y.L.Liu, L.J.Gui, S.Jin, Y.Zhang, G.H.Lu: Journal of Physics - Condensed Matter, 2011, 23[13], 135501