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Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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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
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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2011. Vol. 83, no 9, 092201- p.
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Materials Engineering
URN: urn:nbn:se:kth:diva-32125DOI: 10.1103/PhysRevB.83.092201ISI: 000288159200001ScopusID: 2-s2.0-79961060604OAI: diva2:409324
QC 20110407Available from: 2011-04-07 Created: 2011-04-07 Last updated: 2011-04-07Bibliographically approved

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Ruban, Andrei V.Johansson, Börje
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