Surface segregation energy in bcc Fe-rich Fe-Cr alloys
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 24, 245406- p.Article in journal (Refereed) Published
The exact muffin-tin orbitals (EMTO) technique in conjunction with the coherent-potential approximation (CPA) as well as the projector-augmented-wave (PAW) method have been used to calculate the surface segregation energy of Cr at the (100) surface of Fe-rich bcc Fe-Cr alloys. We find that PAW results strongly depend on the supercell size used in the calculations. In particular, for large supercells, the surface segregation energy of Cr is positive, which means that Cr should not segregate toward the surface of diluted alloys. This is in agreement with our EMTO-CPA results as well as previous surface Green's-function calculations. However, the surface segregation energy of Cr is negative if small unit cells are used for simulations. This is in agreement with previous full-potential supercell calculations. We explain such a size dependence by a peculiar concentration dependence of interatomic interactions in ferromagnetic Fe-Cr alloys.
Place, publisher, year, edition, pages
2007. Vol. 75, no 24, 245406- p.
IdentifiersURN: urn:nbn:se:uu:diva-144262DOI: 10.1103/PhysRevB.75.245406ISI: 000247625000105OAI: oai:DiVA.org:uu-144262DiVA: diva2:392875