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Surface parameters ...
Surface parameters of ferritic iron-rich Fe-Cr alloy
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- Schönecker, Stephan (författare)
- KTH,Tillämpad materialfysik
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Kwon, S. K. (författare)
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Division of Materials Theory, Uppsala University,Materialteori
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Division of Materials Theory, Uppsala University,Materialteori
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(creator_code:org_t)
- 2013-06-19
- 2013
- Engelska.
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 25:30, s. 305002-
- Relaterad länk:
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http://arxiv.org/pdf...
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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
- Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most stable surface facet (100) of the homogeneous disordered body-centred cubic iron-chromium system in the concentration interval up to 20 at.% Cr. For the low-index surface facets of Fe and Cr, the surface energy of Cr is slightly larger than that of Fe, while the surface stress of Cr is considerably smaller than that of Fe. We find that Cr addition to Fe generally increases the surface energy of the Fe-Cr alloy; however, an increase of the bulk amount of Cr also increases the surface stress. As a result of this unexpected trend, the (100) surface of Fe-Cr becomes more stable against reconstruction with increasing Cr concentration. We show that the observed trends are of magnetic origin. In addition to the homogeneous alloy case, we also investigated the impact of surface segregation on both surface parameters.
Ämnesord
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Body-centred cubic
- Coherent potential approximation
- Cr concentration
- Exact muffin-tin orbitals methods
- First-principles density functional theory
- Low-index surfaces
- Stable surfaces
- Surface parameter
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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