First-principles atomistic study of surfaces of Fe-rich Fe-Cr
2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 26, 265004- p.Article in journal (Refereed) Published
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 similar to 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.
Place, publisher, year, edition, pages
2011. Vol. 23, no 26, 265004- p.
INITIO MOLECULAR-DYNAMICS, AB-INITIO, POTENTIAL MODEL, 3D METALS, ALLOYS, SEGREGATION, ENERGY, APPROXIMATION, TRANSITION, CHROMIUM
IdentifiersURN: urn:nbn:se:kth:diva-35609DOI: 10.1088/0953-8984/23/26/265004ISI: 000291658700005ScopusID: 2-s2.0-79959985909OAI: oai:DiVA.org:kth-35609DiVA: diva2:429675
FunderSwedish Research Council
QC 201107052011-07-052011-07-042011-07-05Bibliographically approved