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Surface parameters of ferritic iron-rich Fe-Cr alloy
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Division of Materials Theory, Uppsala University.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Division of Materials Theory, Uppsala University.ORCID iD: 0000-0003-2832-3293
2013 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 30, 305002- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 25, no 30, 305002- p.
Keyword [en]
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
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Identifiers
URN: urn:nbn:se:kth:diva-125845DOI: 10.1088/0953-8984/25/30/305002ISI: 000321752800002Scopus ID: 2-s2.0-84880262156OAI: oai:DiVA.org:kth-125845DiVA: diva2:641096
Funder
Swedish Research CouncilEU, European Research Council
Note

QC 20130815

Available from: 2013-08-15 Created: 2013-08-15 Last updated: 2017-12-06Bibliographically approved

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Schönecker, StephanVitos, Levente

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