Dissolution, diffusion and permeation behavior of hydrogen in vanadium: a first-principles investigation

J Phys Condens Matter. 2011 Apr 6;23(13):135501. doi: 10.1088/0953-8984/23/13/135501. Epub 2011 Mar 17.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Diffusion
  • Hydrogen / chemistry*
  • Kinetics
  • Models, Chemical*
  • Quantum Theory
  • Temperature
  • Vanadium / chemistry*

Substances

  • Vanadium
  • Hydrogen