Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 9, 092201- p.Article in journal (Refereed) Published
An efficient first-principles-based mean-field theory is applied to study the site occupations in the Fe-Cr sigma phase. It is based on the expansion of the total energy of a random alloy close to the equiatomic composition in the paramagnetic state in terms of the effective on-site interactions and takes into account longitudinal spin fluctuations at high temperatures. The calculated site occupation is in very good agreement with the existing experimental data.
Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2011. Vol. 83, no 9, 092201- p.
ALLOYS; APPROXIMATION; SYSTEMS; IRON
IdentifiersURN: urn:nbn:se:kth:diva-32125DOI: 10.1103/PhysRevB.83.092201ISI: 000288159200001ScopusID: 2-s2.0-79961060604OAI: oai:DiVA.org:kth-32125DiVA: diva2:409324
QC 201104072011-04-072011-04-072011-04-07Bibliographically approved