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First-principles atomistic study of surfaces of Fe-rich Fe-Cr
Dept of Information Technology, Åbo Akademi University, and, Graduate School of Materials Research, and, Dept of Physics and Astronomy, University of Turku,Turku, Finland..
Dept of Physics and Astronomy, University of Turku, and, Turku University Centre for materials and Surfaces (MatSurf), Turku, Finland.
Dept of Physics and Astronomy, University of Turku,Turku, Finland..
Dept of Physics and Astronomy, University of Turku,Turku, Finland, and, Applied Materials Physics, Dept of Materials Science and Engineering, KTH, Stockholm.
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2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 26, 265004- p.Article in journal (Refereed) Published
Abstract [en]

The surface properties of Fe-rich ferromagnetic Fe-Cr alloys are investigated using a first-principles quantum-mechanical method. In dilute alloys, the surfaces are dominated by Fe, whereas the Cr-containing surfaces become favorable when the bulk Cr concentration exceeds the limit of similar to 10 atomic per cent. The abrupt change in the surface behavior is the consequence of complex competing magneto-chemical interactions between the alloying atoms. Considering the quantities of various features: equilibrium surface profiles, chemical potentials, segregation energies, surface energies, magnetic moments, mixing energies and pair interactions, within a wider range of bulk and surface concentrations enables us to build a comprehensive picture of the physics of Fe-Cr surfaces. Using the present achievements many previously controversial results can now be merged into a consistent model of Fe-rich Fe-Cr alloys.

Place, publisher, year, edition, pages
2011. Vol. 23, no 26, 265004- p.
National Category
Natural Sciences Engineering and Technology
Research subject
Engineering Science with specialization in Materials Science
Identifiers
URN: urn:nbn:se:uu:diva-155924DOI: 10.1088/0953-8984/23/26/265004ISI: 000291658700005OAI: oai:DiVA.org:uu-155924DiVA: diva2:429595
Available from: 2011-07-05 Created: 2011-07-04 Last updated: 2016-04-20Bibliographically approved

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Hogmark, StureJohansson, BörjeVitos, Levente
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