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Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: Applied Psychology Bulletin, ISSN 0006-6761, E-ISSN 2076-3417, Vol. 2, no 3, 654-668 p.Article in journal (Refereed) PublishedText
Abstract [en]

The site occupation of binary Fe-Cr, Co-Cr, Re-W and Fe-V sigma phases is studied in the present work with a first-principles-based single-site mean field theory. We show that the alloy components in these systems exhibit similar site preferences except for the Re-W system, where the occupation of two sites is reversed in agreement with previously published works. In case of the FeV sigma phase, for which the size mismatch between the alloy components is large, we also include into our consideration the effect of local lattice relaxations. The obtained results are found in good agreement with the experimental data and previous theoretical studies.

Place, publisher, year, edition, pages
MDPI , 2012. Vol. 2, no 3, 654-668 p.
Keyword [en]
sigma phase, site occupancies, binary systems, first principles
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-179108DOI: 10.3390/app2030654ISI: 000209240900006OAI: diva2:881413

QC 20151210

Available from: 2015-12-10 Created: 2015-12-10 Last updated: 2015-12-10Bibliographically approved

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Ruban, Andrei V.
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