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The average and local structure of TiVCrNbDx (x=0,2.2,8) from total scattering and neutron spectroscopy

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dc.abstract.enThe volumetric hydrogen density of 160 kg H/m3 in TiVCrNbH8 is among the highest for interstitial hydrides, but the reported reversible capacity is only about 2/3 of the full theoretical capacity at room temperature. In the present work we have investigated the local structure in TiVCrNbDx, x=0, 2.2, 8 with the aim to unravel how the remaining sites can be destabilized with respect to hydrogen/deuterium occupation using total scattering measurements and Reverse Monte Carlo (RMC) structure modelling. Our analysis indicates that the partially desorbed deuteride (x=2.2) adopts a body-centred tetragonal structure (I4/mmm) where the deuterium atoms occupy both tetrahedral and octahedral interstices with low occupancies. There is a significantly higher portion of occupied sites with nearest-neighbour metals with low valence-electron concentration VEC. This observation is used to motivate strategies for further destabilization of the hydride. Inelastic neutron scattering (INS) and density functional theory (DFT) calculations indicate that the vibrational density of states is very diverse in TiVCrNbH2.4, and it is suggested that the hydrogen atoms might be mobile between nearby interstices.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSakaki, Kouji
dc.contributor.authorSławiński, Wojciech
dc.contributor.authorArmstrong, Jeff
dc.contributor.authorIkeda, Kazutaka
dc.contributor.authorKim, Hyunjeong
dc.contributor.authorVajeeston, Ponniah
dc.contributor.authorFjellvåg, Øystein S.
dc.contributor.authorNakamura, Yumiko
dc.contributor.authorNygård, Magnus M.
dc.contributor.authorMachida, Akihiko
dc.contributor.authorSørby, Magnus H.
dc.contributor.authorHauback, Bjørn C.
dc.date.accessioned2024-01-26T09:55:17Z
dc.date.available2024-01-26T09:55:17Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.number1
dc.description.sdgAffordableAndCleanEnergy
dc.description.volume205
dc.identifier.doi10.1016/J.ACTAMAT.2020.116496
dc.identifier.issn1359-6454
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/121917
dc.identifier.weblinkhttps://api.elsevier.com/content/article/PII:S1359645420309216?httpAccept=text/xml
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa Materialia
dc.relation.pages116496
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enHEAs
dc.subject.enHigh-entropy alloys
dc.subject.enHydrogen storage
dc.subject.enInelastic neutron scattering
dc.subject.enINS
dc.subject.enMetal hydrides
dc.subject.enReverse Monte Carlo
dc.subject.enRMC
dc.subject.enTotal scattering
dc.titleThe average and local structure of TiVCrNbDx (x=0,2.2,8) from total scattering and neutron spectroscopy
dc.typeJournalArticle
dspace.entity.typePublication