ab initio study of lattice site occupancies in binary sigma phases using a single-site mean field model从头开始研究晶格网站在二进制σ入住率阶段使用一个单的意思是领域模型.pdfVIP

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ab initio study of lattice site occupancies in binary sigma phases using a single-site mean field model从头开始研究晶格网站在二进制σ入住率阶段使用一个单的意思是领域模型.pdf

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ab initio study of lattice site occupancies in binary sigma phases using a single-site mean field model从头开始研究晶格网站在二进制σ入住率阶段使用一个单的意思是领域模型

Appl. Sci. 2012, 2, 654-668; doi:10.3390/app2030654 OPEN ACCESS applied sciences ISSN 2076-3417 /journal/applsci Article Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model Evgeniya Kabliman *, Andrei V. Ruban , Peter Blaha , Oleg Peil and Karlheinz Schwarz 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, Brinellvagen 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; E-Mail: evgeniya@theochem.tuwien.ac.at; Tel.: +43-1-58801-15671; Fax: +43-1-58801-15698. Received: 3 July 2012; in revised form: 7 August 2012 / Accepted: 13 August 2012 / Published: 3 September 2012 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 agre