title: First-principles atomistic study of surfaces of Fe-rich Fe-Cr.
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.
authors.affiliation: Department of Information Technology, Åbo Akademi University, FIN-20500 Turku, Finland. matti.ropo@utu.fi
authors.forename: M
authors.initials: M
authors.lastname: Ropo
authors.forename: K
authors.initials: K
authors.lastname: Kokko
authors.forename: E
authors.initials: E
authors.lastname: Airiskallio
authors.forename: M P J
authors.initials: MP
authors.lastname: Punkkinen
authors.forename: S
authors.initials: S
authors.lastname: Hogmark
authors.forename: J
authors.initials: J
authors.lastname: Kollár
authors.forename: B
authors.initials: B
authors.lastname: Johansson
authors.forename: L
authors.initials: L
authors.lastname: Vitos