First-principles atomistic study of surfaces of Fe-rich Fe-Cr

M. Ropo, K. Kokko, E. Airiskallio, M. P J Punkkinen, S. Hogmark, J. Kollár, B. Johansson, L. Vitos

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

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 ∼ 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.

Original languageEnglish
Article number265004
JournalJournal of Physics Condensed Matter
Volume23
Issue number26
DOIs
Publication statusPublished - Jul 6 2011

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Chemical potential
Magnetic moments
Alloying
Interfacial energy
surface properties
alloying
surface energy
Surface properties
Physics
magnetic moments
interactions
Atoms
physics
energy
profiles
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Ropo, M., Kokko, K., Airiskallio, E., Punkkinen, M. P. J., Hogmark, S., Kollár, J., ... Vitos, L. (2011). First-principles atomistic study of surfaces of Fe-rich Fe-Cr. Journal of Physics Condensed Matter, 23(26), [265004]. https://doi.org/10.1088/0953-8984/23/26/265004

First-principles atomistic study of surfaces of Fe-rich Fe-Cr. / Ropo, M.; Kokko, K.; Airiskallio, E.; Punkkinen, M. P J; Hogmark, S.; Kollár, J.; Johansson, B.; Vitos, L.

In: Journal of Physics Condensed Matter, Vol. 23, No. 26, 265004, 06.07.2011.

Research output: Contribution to journalArticle

Ropo, M, Kokko, K, Airiskallio, E, Punkkinen, MPJ, Hogmark, S, Kollár, J, Johansson, B & Vitos, L 2011, 'First-principles atomistic study of surfaces of Fe-rich Fe-Cr', Journal of Physics Condensed Matter, vol. 23, no. 26, 265004. https://doi.org/10.1088/0953-8984/23/26/265004
Ropo, M. ; Kokko, K. ; Airiskallio, E. ; Punkkinen, M. P J ; Hogmark, S. ; Kollár, J. ; Johansson, B. ; Vitos, L. / First-principles atomistic study of surfaces of Fe-rich Fe-Cr. In: Journal of Physics Condensed Matter. 2011 ; Vol. 23, No. 26.
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