Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
2015 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 5, 10301Article in journal (Refereed) Published
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 alpha to beta phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.
Place, publisher, year, edition, pages
2015. Vol. 5, 10301
IdentifiersURN: urn:nbn:se:uu:diva-256841DOI: 10.1038/srep10301ISI: 000355393500001PubMedID: 25993248OAI: oai:DiVA.org:uu-256841DiVA: diva2:827159