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Covalent Contribution to the Bond Energy of Phases with Ll 2 Structure
Author(s) -
Bogdanov V. I.,
Ruban A. V.,
Fuks D. L.
Publication year - 1982
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.2221100207
Subject(s) - pseudopotential , brillouin zone , covalent bond , perturbation theory (quantum mechanics) , mixing (physics) , phase transition , bond energy , bond order , ion , materials science , perturbation (astronomy) , condensed matter physics , chemistry , bond length , thermodynamics , molecule , crystallography , physics , crystal structure , quantum mechanics
The Brillouin‐Wigner pseudopotential perturbation theory is used for calculating multi‐ion interaction effects contributing to the mixing energy and the total bond energy of phases with Ll 2 structure. It is shown that these contributions are of the same order as the mixing energy itself and they must be taken into account in theoretical investigations of the order–disorder phase transition temperature. Numerical results for some alloys with Ll 2 structure are presented and the phase transition temperatures for Cu 3 Au and Au 3 Cu are discussed.