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Surface segregation energy in bcc Fe-rich Fe-Cr alloys
Moscow Steel and Alloys Institute Moscow, Russia.
Moscow steel and Alloys Institute Moscow, Russia.
uppsala University, Uppsala.
Moscow Steel and alloys Institute, Moscow Russia.
Vise andre og tillknytning
2007 (engelsk)Inngår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 75, nr 24, s. 5406-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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. © 2007 The American Physical Society.

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2007. Vol. 75, nr 24, s. 5406-
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URN: urn:nbn:se:liu:diva-41331DOI: 10.1103/PhysRevB.75.245406Lokal ID: 55553OAI: oai:DiVA.org:liu-41331DiVA, id: diva2:262183
Tilgjengelig fra: 2009-10-10 Laget: 2009-10-10 Sist oppdatert: 2017-12-13

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