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

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

1,* , 2, 1, 3 and 1
Received: 3 July 2012; in revised form: 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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Abstract: 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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Kabliman E, Ruban AV, Blaha P, Peil O, Schwarz K. Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model. Applied Sciences. 2012; 2(3):654-668.

Chicago/Turabian Style

Kabliman, Evgeniya; Ruban, Andrei V.; Blaha, Peter; Peil, Oleg; Schwarz, Karlheinz. 2012. "Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model." Appl. Sci. 2, no. 3: 654-668.

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