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The surface energy ...
The surface energy and stress of metals
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Lee, J. -Y (författare)
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- Punkkinen, M. P. J. (författare)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland
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- Schönecker, Stephan (författare)
- KTH,Tillämpad materialfysik,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden,Pohang Univ Sci & Technol, Grad Inst Ferrous Technol, Pohang 37673, South Korea
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- Nabi, Z. (författare)
- Univ Djillali Liabes Sidi Bel Abbes, Lab Catalysis & React Syst, Sidi Bel Abbes 22000, Algeria
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- Kádas, Krisztina (författare)
- Uppsala universitet,Materialteori,Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
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- Zólyomi, V. (författare)
- Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary;Univ Manchester, Natl Graphene Inst, Manchester M13 9PL, Lancs, England
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- Koo, Y. M. (författare)
- Pohang Univ Sci & Technol, Grad Inst Ferrous Technol, Pohang 37673, South Korea
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Hu, Q. -M (författare)
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala University, Box 516, Uppsala, Sweden,Materialteori,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala University, Box 516, Uppsala, Sweden,Materialteori,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
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- Kollár, J. (författare)
- Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary
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Kwon, S. K. (författare)
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(creator_code:org_t)
- Elsevier, 2018
- 2018
- Engelska.
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Ingår i: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 674, s. 51-68
- Relaterad länk:
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https://www.research...
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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
- We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (γ), and surface stress (τ) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy γ of simple metals decreases as the atomic number increases in a given group, while the surface stress τ has its minimum in the middle. The transition metal series show parabolic trends for both γ and τ with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for γ and τ, respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative τ for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing γ trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Density-functional theory calculations
- Metals
- Surface energy
- Surface relaxation
- Surface stress
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Lee, J. -Y
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Punkkinen, M. P. ...
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Schönecker, Step ...
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Nabi, Z.
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Kádas, Krisztina
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Zólyomi, V.
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Koo, Y. M.
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Hu, Q. -M
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Ahuja, Rajeev
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Johansson, Börje
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Kollár, J.
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Vitos, Levente
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Kwon, S. K.
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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Surface Science
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