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Systematics of the Binary Intermetallic Phases
Author(s) -
Walzer U.
Publication year - 1991
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.2221680203
Subject(s) - pseudopotential , intermetallic , binary number , thermodynamics , spins , physics , chemistry , statistical physics , materials science , condensed matter physics , alloy , mathematics , arithmetic , organic chemistry
First, a survey is given of semiempirical approaches designed for predicting physical and chemical properties of binary alloy systems from the properties of the elements. The same goal is pursued with the help of a pseudopotential theory with optimum transferability derived from relativistic quantum mechanics. The curves of the l ‐dependent bare‐ion pseudopotentials are computed, the spin—orbit coupling being taken into account, and a characteristic radius and a characteristic energy are determined for each of these curves. These dual coordinates are used for the preparation of structure maps in order to predict for binary (1:1) alloys and compounds with a fair degree of probability: space group and structure type of the crystals under normal temperature and pressure conditions, lattice constants, melting temperature, etc. A particularly successful approach is to compute from the dual coordinates a kind of size difference and a function of the hybridization, which then in turn are used as new dual coordinates.