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Effects of varying compressive biaxial strain on the hydrogen uptake of thin vanadium (001) layers
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
1999 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 11, no 35, 6669-6677 p.Article in journal (Refereed) Published
Abstract [en]

The hydrogen uptake of asymmetric Fe/V (001) superlattices with LFe/LV = 3/16 monolayers and 3/10 monolayers was investigated by resistometric methods. The hydrogen distribution and the enthalpy of solution were simulated using a diffusion model and calculated H-H interaction energies. It was found that the strain state of the V lattice strongly influenced the H-H interaction. The hydrogen-depleted interface region in the V layers was populated at lower concentrations than in previously studied symmetric samples, which implied that the energy difference between interior and interface regions was lowered. The V-H binding energy was found to be up to 60 meV higher than in the symmetric superlattices.

Place, publisher, year, edition, pages
1999. Vol. 11, no 35, 6669-6677 p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-89499DOI: 10.1088/0953-8984/11/35/305OAI: oai:DiVA.org:uu-89499DiVA: diva2:161014
Available from: 2001-10-19 Created: 2001-10-19 Last updated: 2013-05-30Bibliographically approved
In thesis
1. Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations
Open this publication in new window or tab >>Theoretical Investigations of Selected Heavy Elements and Metal-hydrogen Systems by Means of Electronic Structure Calculations
2001 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Using ab initio electronic structure calculations based on density functional theory the crystal, electronic and magnetic structures of selected materials have been investigated. The materials which are the subjects of these investigations can be divided into two groups. Parts of the investigations have concerned actinides and rare earths, heavy elements with an f-shell electronic configuration. Here the effects of delocalization on EuCo2P2 have been studied as well as the effect of including relativistic interactions when calculating the properties of thorium. For EuCo2P2 it was found that at a low pressure the valence state of Eu changes from divalent to trivalent with associated effects on the crystal structure and magnetic state.

The other group of materials investigated are the metal-hydrogen and metal- lithium systems. Both of these have an important technological application in the form of batteries. Here the emphasis of the investigations has been the fundamental understanding of the mechanism of hydrogenation, and a novel theory explaining the driving force behind hydrogenation is suggested. Vanadium hydride, VHx, has been examined in detail and the reason for the anomalous non-isotropic expansion is explained. A scheme to make vanadium magnetic is also proposed.

Finally a method based on electron-hole coupled Green's functions has been used to facilitate the comparison between calculated electronic structures and X-ray absorption spectra. In connection to this a novel theory of charge transfer in the X-ray absorption process applied to transition metal oxides and lithium intercalated transition metal oxides is presented.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2001. 80 p.
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 653
Physics, actinides, metal-hydrogen systems, DFT, band structure, non-commensurate magnetism, Fysik
National Category
Physical Sciences
Research subject
urn:nbn:se:uu:diva-1469 (URN)91-554-5103-9 (ISBN)
Public defence
2001-09-28, the Ångström Laboratory, Uppsala University, Uppsala, 10:15
Available from: 2001-10-19 Created: 2001-10-19Bibliographically approved

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