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

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

doi:10.1088/0953-8984/23/26/265004

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

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

Research output: Contribution to journal › Article › Scientific › peer-review

26 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 language	English
Article number	265004
Journal	Journal of Physics: Condensed Matter
Volume	23
Issue number	26
DOIs	https://doi.org/10.1088/0953-8984/23/26/265004
Publication status	Published - 6 Jul 2011
Publication type	A1 Journal article-refereed

ASJC Scopus subject areas

Condensed Matter Physics
General Materials Science

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10.1088/0953-8984/23/26/265004

Cite this

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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.",

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AU - Ropo, M.

AU - Kokko, K.

AU - Airiskallio, E.

AU - Punkkinen, M. P J

AU - Hogmark, S.

AU - Kollr, J.

AU - Johansson, B.

AU - Vitos, L.

PY - 2011/7/6

Y1 - 2011/7/6

N2 - 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.

AB - 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.

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

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