Abstract: Systematics of the Binary Intermetallic Phases​

U. Walzer. Systematics of binary intermetallic phases. Phys. Status Solidi (b), 168:397-412, 1991.

Systematics of the Binary Intermetallic Phases

U. Walzer, Zentralinstitut für Physik der Erde, Jena, Germany

Abstract

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 I-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 the following quantities 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.

Key words: solid-state physics, metals, intermetallic phases, binary alloys, elements, pseudopotentials, pseudopotential theory, quantum mechanics, spin-orbit coupling, structure maps, space group, structure type, lattice constant, melting temperature, hybridization, transition metals, Periodic Table, Dirac equation, Schrödinger equation, spin-orbit effect, transition metal, high pressure, equation of state.

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