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Bonding of Cr and V in FeAl B2 phase
Author(s) -
Fuks D.,
Strutz A.,
Kiv A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20439
Subject(s) - feal , electronegativity , vacancy defect , atomic orbital , ab initio , phase (matter) , chemistry , crystallography , materials science , condensed matter physics , atomic physics , intermetallic , physics , metallurgy , alloy , organic chemistry , quantum mechanics , electron
Ab initio calculations of the properties of the FeAl B2 phase alloyed by Cr or V are performed on the basis of the full potential augmented plane‐wave (APW) + local orbitals (lo) method. The site preference occupation for Cr and V atoms in this compound is investigated. We studied the changes in the site preference for Cr and V substituting for Fe or Al when the vacancy on the Fe site is formed. Existence of the vacancy significantly changes the site occupation preference for Cr that transits from the Al site to the Fe site. The site occupation preference for these alloying elements in the compound is explained in terms of the electronegativity of surrounding atoms and the effective charges of transition metals. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005