Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 10, 104416- p.Article in journal (Refereed) Published
The binary Fe-Cr alloy is a system with a miscibility gap. The decomposition occurs either via the nucleation and growth mechanism or as spinodal decomposition, depending on the Cr content. However, at low chromium concentrations the alloys are anomalously stable. This is shown to be true only for the ferromagnetic body centered cubic (bcc) phase. The stability stems from the negative mixing enthalpy at low concentrations of chromium. We show that the effect has an electronic origin, that is, it is directly related to variations of the electronic structure in the alloy with concentration. We also demonstrate that the variation in the state density of the majority channel at the Fermi level in the concentration interval below 20 at. % Cr indicates increasing tendency of the system towards the spinodal decomposition in the system. Moreover, in the equimolar concentration region, significant deviations of the spin up band from its canonical shape are observed, which destabilize the bcc phase.
Place, publisher, year, edition, pages
2006. Vol. 73, no 10, 104416- p.
muffin-tin-orbitals, coherent-potential approximation, total-energy calculations, chromium-alloys, phase-stability, local order, transition, metals, irradiation, mossbauer
IdentifiersURN: urn:nbn:se:kth:diva-15569DOI: 10.1103/PhysRevB.73.104416ISI: 000236467200064ScopusID: 2-s2.0-33644978487OAI: oai:DiVA.org:kth-15569DiVA: diva2:333610
QC 201005252010-08-052010-08-052016-05-25Bibliographically approved