Electronic structure calculations of substitutional and interstitial hydrogen in Nb

We report the results of a theoretical study on the effects of substitutional and interstitial hydrogen atoms in niobium. We confirm that any contaminated hydrogen will occupy the interstitial site over the substitutional site in niobium. For interstitial hydrogens, the lattice deformation increases with the percentage content of hydrogen, though it is negligible at low concentrations. Substitutional hydrogens are found to prefer off-center sites in the host lattice.