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

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 pe...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2011-07, Vol.23 (26), p.265004-8
Main Authors: Ropo, M, Kokko, K, Airiskallio, E, Punkkinen, M P J, Hogmark, S, Kollár, J, Johansson, B, Vitos, L
Format: Article
Language:English
Subjects:
3D METALS
AB-INITIO
ALLOYS
APPROXIMATION
CHROMIUM
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Construction
ENERGY
Engineering Science with specialization in Materials Science
Exact sciences and technology
Ferromagnetism
Ferrous alloys
Fysik
INITIO MOLECULAR-DYNAMICS
Intermetallic compounds
Iron
Magnetic properties and materials
Magnetic properties of surface, thin films and multilayers
NATURAL SCIENCES
NATURVETENSKAP
Physics
POTENTIAL MODEL
SEGREGATION
Solid surfaces and solid-solid interfaces
Surface energy
thermodynamic properties
Surface magnetism
Surface properties
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
TECHNOLOGY
TEKNIKVETENSKAP
Teknisk fysik med inriktning mot materialvetenskap
TRANSITION
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Summary: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.
ISSN:0953-8984
1361-648X
1361-648X
DOI:10.1088/0953-8984/23/26/265004