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Interstitial carbon...
Interstitial carbon in bcc HfNbTiVZr high-entropy alloy from first principles
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- Casillas Trujillo, Luis (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Linköping Univ, Dept Phys Chem & Biol IFM, S-58183 Linköping, Sweden.
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- Jansson, Ulf, 1960- (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Sahlberg, Martin, 1981- (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Ek, Gustav (författare)
- Uppsala universitet,Oorganisk kemi,Uppsala Univ, Sweden
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- Nygard, Magnus M. (författare)
- Inst Energy Technol, Dept Neutron Mat Characterizat, NO-2027 Kjeller, Norway.
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- Sorby, Magnus H. (författare)
- Inst Energy Technol, Dept Neutron Mat Characterizat, NO-2027 Kjeller, Norway.
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- Hauback, Bjorn C. (författare)
- Inst Energy Technol, Dept Neutron Mat Characterizat, NO-2027 Kjeller, Norway.
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Linköping Univ, Dept Phys Chem & Biol IFM, S-58183 Linköping, Sweden.;Natl Univ Sci & Technol MISIS, Mat Modeling & Dev Lab, Moscow 119049, Russia.
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Linköping Univ, Dept Phys Chem & Biol IFM, S-58183 Linköping, Sweden.
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2020
- 2020
- Engelska.
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Ingår i: Physical Review Materials. - : AMER PHYSICAL SOC. - 2475-9953. ; 4:12
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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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
- The remarkable mechanical properties of high-entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms in tetrahedral and octahedral sites in bcc HfNbTiVZr. Our results indicate that carbon interstitials in tetrahedral sites are unstable, and the preferred octahedral sites present a large spread in the energy of solution. The inclusion of carbon interstitials induces large structural relaxations with long-range effects. The effect of local chemical environment on the energy of solution is investigated by performing a local cluster expansion including studies of its correlation with the carbon atomic Voronoi volume. However, the spread in solution energetics cannot be explained with a local environment analysis only pointing towards a complex, long-range influence of interstitial carbon in this alloy.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- art (ämneskategori)
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