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Experimental and th...
Experimental and theoretical evidence of charge transfer in multi-component alloys : how chemical interactions reduce atomic size mismatch
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- Casillas Trujillo, Luis (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Osinger, Barbara (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Lindblad, Rebecka, Dr, 1984- (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Karlsson, Dennis (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Abrikossov, Alexei (författare)
- Linköpings universitet,Medie- och Informationsteknik,Tekniska fakulteten
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- Fritze, Stefan (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- von Fieandt, Kristina (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Hotz, Ingrid (författare)
- Linköpings universitet,Medie- och Informationsteknik,Tekniska fakulteten
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- Jansson, Ulf, 1960- (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Sci & Technol MISIS, Russia
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- Lewin, Erik, Dr. 1979- (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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(creator_code:org_t)
- 2021
- 2021
- Engelska.
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Ingår i: Materials Chemistry Frontiers. - : Royal Society of Chemistry. - 2052-1537. ; 5:15, s. 5746-5759
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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Casillas Trujill ...
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Osinger, Barbara
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Lindblad, Rebeck ...
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Karlsson, Dennis
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Abrikossov, Alex ...
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Fritze, Stefan
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von Fieandt, Kri ...
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Alling, Björn
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Hotz, Ingrid
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Jansson, Ulf, 19 ...
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Abrikosov, Igor
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Lewin, Erik, Dr. ...
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Materialkemi
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
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Materials Chemis ...
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