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The pseudopotential method and the problem of ordering in alloys. III. Intermetallic compounds LiAl, LiTl, and NaTl
Author(s) -
Makhnovetskii A. B.,
Krasko G. L.
Publication year - 1977
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.2220800140
Subject(s) - pseudopotential , spinodal decomposition , intermetallic , monatomic ion , brillouin zone , condensed matter physics , crystallography , crystal structure , chemistry , materials science , physics , quantum mechanics , phase (matter) , organic chemistry , alloy
A method, developed in previous papers is applied to the a priori analysis of the thermodynamical stability of the crystal structures of the compounds LiAl, TiTl, and NaTl. Allowing for only pairwise interaction (second order of the pseudopotential perturbation theory), it is found that the structure B‐2 (of CsCl type) is the most stable one for LiAl and LiTl, while in NaTl a spinodal decomposition must arise. Inclusion of multi‐ion interaction, using some higher‐order terms of the Brillouin‐Wigner perturbation theory results in a stabilization of the B‐32 structure in NaTl and LiAl while in LiTl the B‐2 structure is left stable. The structures obtained are experimentally observed. The thermodynamical evolution of the structures is also discussed.