Hydrogen site occupancy and strength of forces in nanosized metal hydrides
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 19, 195407- p.Article in journal (Refereed) Published
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].
Place, publisher, year, edition, pages
2012. Vol. 85, no 19, 195407- p.
IdentifiersURN: urn:nbn:se:uu:diva-175199DOI: 10.1103/PhysRevB.85.195407ISI: 000303654300008OAI: oai:DiVA.org:uu-175199DiVA: diva2:531564