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Ab initio study of ...
Ab initio study of AlxMoNbTiV high-entropy alloys
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Cao, Peiyu (författare)
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Ni, Xiaodong (författare)
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- Tian, Fuyang (författare)
- KTH,Tillämpad materialfysik,Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China
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Varga, Lajos K. (författare)
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- Vitos, Levente (författare)
- KTH,Uppsala universitet,Materialteori,Tillämpad materialfysik,Inst Solid State Phys & Opt, Wigner Res Ctr Phys, Hungary
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(creator_code:org_t)
- 2015-02-02
- 2015
- Engelska.
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 27:7
- Relaterad länk:
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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 AlxMoNbTiV (x = 0-1.5) high-entropy alloys (HEAs) adopt a single solid-solution phase, having the body centered cubic (bcc) crystal structure. Here we employ the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to investigate the equilibrium volume, elastic constants, and polycrystalline elastic moduli of AlxMoNbTiV HEAs. A comparison between the ab initio and experimental equilibrium volumes demonstrates the validity and accuracy of the present approach. Our results indicate that Al addition decreases the thermodynamic stability of the bcc structure with respect to face-centered cubic and hexagonal close packed lattices. For the elastically isotropic Al0.4MoNbTiV HEAs, the valence electron concentration (VEC) is about 4.82, which is slightly different from VEC similar to 4.72 obtained for the isotropic Gum metals and refractory-HEAs.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- high-entropy alloys
- ab initio
- equilibrium bulk properties
- elastic anisotropy
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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