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Theoretical evidence of the compositional threshold behavior of FeCr surfaces

M. Ropo1,2, K. Kokko1, M. P. J. Punkkinen1, S. Hogmark3, J. Kollár4, B. Johansson5,6,7, and L. Vitos4,5,6

  • 1Department of Physics, University of Turku, FIN-20014 Turku, Finland
  • 2Graduate School of Materials Research, Turku, Finland
  • 3Department of Materials Science, Uppsala University, SE-751 21 Uppsala, Box 534, Sweden
  • 4Research Institute for Solid State Physics and Optics, P. O. Box 49, H-1525 Budapest, Hungary
  • 5Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden
  • 6Condensed Matter Theory Group, Physics Department, Uppsala University, SE-75121 Uppsala, Box 530, Sweden
  • 7School of Physics and Optoelectronic Technology & College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

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Phys. Rev. B 76, 220401(R) – Published 3 December, 2007

DOI: https://doi.org/10.1103/PhysRevB.76.220401

Abstract

Using first-principles quantum-mechanical theory, we demonstrate that the surface chemistry of Fe-Cr alloys follows the peculiar threshold behavior characteristic of ferritic stainless steels. We find that in dilute alloys the surfaces are covered exclusively by Fe, whereas for bulk Cr concentration above ∼10% the Cr-containing surfaces become favorable. The two distinctly dissimilar surface regimes appear as a consequence of two competing magnetic effects: the magnetically induced immiscibility in bulk Fe-Cr alloys and the stability of magnetic surfaces.

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Phys. Rev. B 76, 220401(R)– Published 3 December, 2007
  • Received 8 June 2007

© 2007 American Physical Society

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