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

Applied Sciences

Evgeniya Kabliman¹  Andrei V. Ruban³  Peter Blaha¹  Oleg Peil² 

[1] Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria;I. Institut of Theoretical Physics, Hamburg University, Jungiusstrasse 9, 20355 Hamburg, Germany;Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvägen 23, SE-100 44 Stockholm, Sweden

关键词: sigma phase;    site occupancies;    binary systems;    first principles;   

DOI  :  10.3390/app2030654

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.