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Charge Transfer and Energy of Formation in Binary Alloys: CsCl Intermetallic Compounds
Author(s) -
Chakraborty S.,
Manna A.,
Ghosh A. K.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221220211
Subject(s) - intermetallic , electronegativity , charge (physics) , materials science , chemical physics , binary number , transfer (computing) , ground state , thermodynamics , condensed matter physics , chemistry , atomic physics , metallurgy , physics , alloy , organic chemistry , quantum mechanics , arithmetic , mathematics , parallel computing , computer science
The density functional obtained through Löwdin's α‐expansion method is utilized to study equi‐volume charge transfer and energy of formation of equiatomic ordered transition intermetallic compounds having CsCl structure. Electronic charge is transferred, by and large, in the direction as expected from the Pauling electronegativity series. The computed formation energies predict the stability of compounds satisfactorily. It is concluded that the α‐expansion method may be applied with confidence to study ground state properties of metals and alloys.