title: Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations.
abstract: We investigate the influence of uniaxial strain on the site occupancy of hydrogen in vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice. The results provide the conceptual framework for the atomistic description of the observed hysteresis in the to phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.
authors.affiliation: Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
authors.forename: Robert
authors.initials: R
authors.lastname: Johansson
authors.affiliation: Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
authors.affiliation: Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
authors.forename: Olle
authors.initials: O
authors.lastname: Eriksson
authors.affiliation: Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
authors.forename: Björgvin
authors.initials: B
authors.lastname: Hjörvarsson
authors.affiliation: Department of Physics &Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
authors.forename: Ralph H
authors.initials: RH
authors.lastname: Scheicher