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Sökning: id:"swepub:oai:DiVA.org:uu-468314" > Experimental and th...

  • Casillas Trujillo, LuisLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten (författare)

Experimental and theoretical evidence of charge transfer in multi-component alloys : how chemical interactions reduce atomic size mismatch

  • Artikel/kapitelEngelska2021

Förlag, utgivningsår, omfång ...

  • 2021
  • Royal Society of Chemistry,2021
  • electronicrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:uu-468314
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-468314URI
  • https://doi.org/10.1039/d1qm00380aDOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-177862URI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

Ingår i deldatabas

Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • Funding Agencies|Swedish Research Council (VR)Swedish Research Council [2018-04834, 2019-05403, 2018-05973, 2019-05487]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University; Faculty Grant SFO at LiU [2009 00971]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; RFBRRussian Foundation for Basic Research (RFBR) [20-02-00178]; Swedish e-Science Research Centre (SeRC)
  • Ab initio simulations of a multi-component alloy using density functional theory (DFT) were combined with experiments on thin films of the same material using X-ray photoelectron spectroscopy (XPS) to study the connection between the electronic and atomic structures of multi-component alloys. The DFT simulations were performed on an equimolar HfNbTiVZr multi-component alloy. Structure and charge transfer were evaluated using relaxed, non-relaxed, as well as elemental reference structures. The use of a fixed sphere size model allowed quantification of charge transfer, and separation into different contributions. The charge transfer was generally found to follow electronegativity trends and results in a reduced size mismatch between the elements, and thus causes a considerable reduction of the lattice distortions compared to a traditional assumption based on tabulated atomic radii. A calculation of the average deviation from the average radius (i.e. the so-called δ-parameter) based on the atomic Voronoi volumes gave a reduction of δ from ca. 6% (using the volumes in elemental reference phases) to ca. 2% (using the volumes in the relaxed multi-component alloy phase). The reliability of the theoretical results was confirmed by XPS measurements of a Hf22Nb19Ti18V19Zr21 thin film deposited by sputter deposition. The experimentally observed core level binding energy shifts (CLS), as well as peak broadening due to a range of chemical surroundings, for each element showed good agreement with the calculated DFT values. The single solid solution phase of the sample was confirmed by X-ray diffraction (XRD) and transmission electron microscopy (TEM) including energy dispersive spectroscopy (EDS) with nm-resolution. These observations show that the HfNbTiVZr solid solution phase is non-ideal, and that chemical bonding plays an important part in the structure formation, and presumably also in the properties. Our conclusions should be transferable to other multi-component alloy systems, as well as some other multi-component material systems, and open up interesting possibilities for the design of material properties via the electronic structure and controlled charge transfer between selected metallic elements in the materials.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Osinger, BarbaraUppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)baros344 (författare)
  • Lindblad, Rebecka,Dr,1984-Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)rebsc244 (författare)
  • Karlsson, DennisUppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)denka554 (författare)
  • Abrikossov, AlexeiLinköpings universitet,Medie- och Informationsteknik,Tekniska fakulteten(Swepub:liu)aleab47 (författare)
  • Fritze, StefanUppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)stefr186 (författare)
  • von Fieandt, KristinaUppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)krijo958 (författare)
  • Alling, BjörnLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)bjoal69 (författare)
  • Hotz, IngridLinköpings universitet,Medie- och Informationsteknik,Tekniska fakulteten(Swepub:liu)ingho32 (författare)
  • Jansson, Ulf,1960-Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)uja03434 (författare)
  • Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Sci & Technol MISIS, Russia(Swepub:liu)igoab43 (författare)
  • Lewin, Erik,Dr.1979-Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden(Swepub:uu)leeri169 (författare)
  • Linköpings universitetTeoretisk Fysik (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Materials Chemistry Frontiers: Royal Society of Chemistry5:15, s. 5746-57592052-1537

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