Electronically induced trapping of hydrogen by impurities in niobium

Abstract

The binding energies of hydrogen and its isotopes to substitutional impurities Ti, Cr, and V in niobium have been calculated. The hydrogen-metal interaction is based on the effective-medium theory. The wave mechanics of the hydrogenic interstitials are explicity dealt with, and the lattice distortion created by the hydrogen is incorporated through the method of lattice statics. The difference in the electronic structure between impurity and host atoms is shown to be largely responsible for the binding of hydrogen to the impurities. The results are in agreement with recent inelastic neutron scattering experiments.