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Appl. Sci. 2012, 2(3), 654-668; doi:10.3390/app2030654

Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model

Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellv¨agen 23, SE-100 44 Stockholm, Sweden
I. Institut of Theoretical Physics, Hamburg University, Jungiusstrasse 9, 20355 Hamburg, Germany
Author to whom correspondence should be addressed.
Received: 3 July 2012 / Revised: 7 August 2012 / Accepted: 13 August 2012 / Published: 3 September 2012
(This article belongs to the Special Issue Frank-Kasper Phases)
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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.
Keywords: sigma phase; site occupancies; binary systems; first principles sigma phase; site occupancies; binary systems; first principles
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Kabliman, E.; Ruban, A.V.; Blaha, P.; Peil, O.; Schwarz, K. Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model. Appl. Sci. 2012, 2, 654-668.

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