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2017 (Engelska)Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, nr 6, artikel-id 064310Artikel, forskningsöversikt (Refereegranskat) Published
Abstract [en]
We investigate the effect of site occupancy on the chemical diffusion of hydrogen in strained vanadium. The diffusion rate is found to decrease substantially, when hydrogen is occupying octahedral sites as compared to tetrahedral sites. Profound isotope effects are observed when comparing the diffusion rate of H and D. The changes in the diffusion rate are found to be strongly influenced by the changes in the potential energy landscape, as deduced from first-principles molecular dynamics calculations.
Nationell ämneskategori
Den kondenserade materiens fysik
Identifikatorer
urn:nbn:se:uu:diva-275058 (URN)10.1103/PhysRevB.95.064310 (DOI)000395988800002 ()
Anmärkning
The manuscript version of this article is part of two PhD theses: http://uu.diva-portal.org/smash/record.jsf?pid=diva2:900624
http://uu.diva-portal.org/smash/record.jsf?pid=diva2:950756
2016-01-282016-01-282018-05-14Bibliografiskt granskad