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Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
Vise andre og tillknytning
2011 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, nr 9, s. 092201-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
AMER PHYSICAL SOC , 2011. Vol. 83, nr 9, s. 092201-
Emneord [en]
ALLOYS; APPROXIMATION; SYSTEMS; IRON
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-32125DOI: 10.1103/PhysRevB.83.092201ISI: 000288159200001Scopus ID: 2-s2.0-79961060604OAI: oai:DiVA.org:kth-32125DiVA, id: diva2:409324
Merknad
QC 20110407Tilgjengelig fra: 2011-04-07 Laget: 2011-04-07 Sist oppdatert: 2017-12-11bibliografisk kontrollert

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