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

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

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 t...

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Bibliographic Details
Main Authors: Evgeniya Kabliman, Andrei V. Ruban, Peter Blaha, Oleg Peil, Karlheinz Schwarz
Format: Article
Language:English
Published: MDPI AG 2012-09-01
Series:Applied Sciences
Subjects:
sigma phase
site occupancies
binary systems
first principles
Online Access:http://www.mdpi.com/2076-3417/2/3/654

Internet

http://www.mdpi.com/2076-3417/2/3/654

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