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Hydrogen site occup...
Hydrogen site occupancy and strength of forces in nanosized metal hydrides
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- Pálsson, Gunnar K. (author)
- Uppsala universitet,Materialfysik
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Walde, Moritz (author)
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- Amft, Martin (author)
- Uppsala universitet,Materialteori
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Wu, Yuanyuan (author)
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- Ahlberg, Martina (author)
- Uppsala universitet,Materialfysik
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- Wolff, Max (author)
- Uppsala universitet,Materialfysik
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Pundt, Astrid (author)
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- Hjörvarsson, Björgvin (author)
- Uppsala universitet,Materialfysik
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(creator_code:org_t)
- 2012
- 2012
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:19, s. 195407-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The dipole force components in nanosized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab initio density functional theory is used to calculate the dipole components and the symmetry of the strain field. The hydrogen occupancy in a 100-nm-thick V film is shown to be tetrahedral with a slight asymmetry at low concentration, and a transition to octahedral occupancy is shown to take place at around 0.07 [H/V] at 360 K. When the thickness of the V layer is reduced to 3 nm and biaxially strained, in a Fe0.5V0.5/V superlattice, the hydrogen unequivocally occupies octahedral z-like sites, even at and below concentrations of 0.02 [H/V].
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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