title: Dissolution, diffusion and permeation behavior of hydrogen in vanadium: a first-principles investigation.
abstract: Employing a first-principles method, we have studied the stability, diffusivity, and permeation properties of hydrogen (H) and its isotopes in bcc vanadium (V). A single H atom is found to favor the tetrahedral interstitial site (TIS) in V. The charge density distribution exhibits a strong interaction between H and its neighbor V atoms. Analysis of DOS and Bader charge reveals that the occupation number of H-induced low energy states is directly associated with the stability of H in V. Further, H is shown to diffuse between the neighboring TISs with a diffusion barrier of 0.07 eV. Diffusion coefficients and permeabilities of H isotopes in V are estimated with empirical theory. At a typical temperature of 800 K, the diffusion coefficient and the permeability of H are 2.48 × 10(-4) cm(2) s(-1) and 2.19 × 10(-9) mol m(-1) s(-1) Pa(- 1/2), respectively.
authors.affiliation: Department of Physics, Beihang University, Beijing, People's Republic of China.
authors.forename: Jian
authors.initials: J
authors.lastname: Luo
authors.forename: Hong-Bo
authors.initials: HB
authors.lastname: Zhou
authors.forename: Yue-Lin
authors.initials: YL
authors.lastname: Liu
authors.forename: Li-Jiang
authors.initials: LJ
authors.lastname: Gui
authors.forename: Shuo
authors.initials: S
authors.lastname: Jin
authors.forename: Ying
authors.initials: Y
authors.lastname: Zhang
authors.forename: Guang-Hong
authors.initials: GH
authors.lastname: Lu
mesh_terms: D004058:Diffusion; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D011789:Quantum Theory; D013696:Temperature; D014639:Vanadium / Q000737:chemistry*
chemical_list: D014639:Vanadium; D006859:Hydrogen