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Influence of Vanadium spin-polarization on the dissolution of Hydrogen in Vanadium
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 1, 012402- p.Article in journal (Refereed) Published
Abstract [en]

Transition-metal (TM)/V superlattices (TM=Cr,Fe,Mo) show certain peculiarities under hydrogen uptake. Here we investigate the influence   of an induced magnetization of the V layers on the hydrogen dissolution by means of first-principles calculations. We find that below a certain value for the magnetic moment of the V host the hydrogen solubility is slightly reduced, whereas for larger moments the hydrogen dissolution   becomes favored. The actual position of this transition depends on the tetragonal distortion of the V layers.

Place, publisher, year, edition, pages
2009. Vol. 79, no 1, 012402- p.
Keyword [en]
chromium alloys, dissolving. electron spin polarisation, hydrogen, iron alloys, magnetic moments, magnetic multilayers, magnetisation, metallic superlattices, molybdenum alloys, solid solubility, vanadium alloys
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-96775DOI: 10.1103/PhysRevB.79.012402ISI: 000262977900008OAI: oai:DiVA.org:uu-96775DiVA: diva2:171459
Available from: 2008-02-14 Created: 2008-02-14 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Electronic Transport in Strained Materials
Open this publication in new window or tab >>Electronic Transport in Strained Materials
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.

In transition metals trends are reproduced without adjustable parameters. The introduction of one temperature dependent cross section allowed the reproduction of resistivity trends between 10 and 1000K.

The effect of strain on transition metals in bcc and fcc structure was studied deforming the unit cell along the tetragonal deformation path. The anisotropy of the conductivity varied on wide range of the c/a-ratio. The orbitals at the Fermi level determined the principal behavior. Pairs of elements with permutated number of electrons and holes in the 4d band showed similar behavior. The concept of the tetragonal deformation was also applied on semiconductors.

The deformation of Vanadium in X/V superlattices (X=Cr,~Fe,~Mo) due to Hydrogen loading depends on the properties of X. It was found that counteracting effects due to the presence of Hydrogen influence the conductivity.

It is shown that a small magnetic moment of the V host reduces the hydrogen solubility. Depending on the magnitude of the tetragonal distortion of V, the hydrogen dissolution becomes favored for larger moments.

Finally, extra charge filling of the bandstructure of Cr and Mo decreases the Fermi velocity and increases the density of states at the Fermi energy.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. 65 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 396
Keyword
Physics, Conductivity, Strain, Transport, Boltzmann theory, Transition metal, Hydrogen loading, Electronic structure, Density functional theory, Bulk material, Multilayer, Fysik
Identifiers
urn:nbn:se:uu:diva-8471 (URN)978-91-554-7098-2 (ISBN)
Public defence
2008-03-07, Polhemsal, Ånströmlaboratoriet, Lägerhyddsv. 1, Uppsala, 10:15
Opponent
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Available from: 2008-02-14 Created: 2008-02-14 Last updated: 2013-07-24Bibliographically approved

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Mirbt, SusanneHjörvarsson, Björgvin

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