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Calculation of the Structural Energy of the Intermetallie Compound MgIn
Author(s) -
Mrosan E.,
John W.,
Eschrig H.
Publication year - 1972
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.2220510238
Subject(s) - intermetallic , superlattice , materials science , thermodynamics , condensed matter physics , density functional theory , crystallography , chemistry , computational chemistry , metallurgy , physics , alloy
The crystalline structure of the intermetallic compound MgIn is studied using pseudopotentials and perturbation theory. The potential is obtained from Shaw's non‐local model potential of the pure metals Mg and In recalculated for the changed model potential parameters and for the changed electron density of the compound. The c / a ratio for the L1 0 phase of MgIn is calculated. Conditions for the appearance of a long‐periodic superlattice like in the system CuAu are studied.