Quantum Dielectric Theory of Electronegativity in Covalent Systems. III. Pressure-Temperature Phase Diagrams, Heats of Mixing, and Distribution Coefficients
- 15 February 1973
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 7 (4), 1479-1507
- https://doi.org/10.1103/physrevb.7.1479
Abstract
Electronegativity difference was redefined in Paper I of this series as a scaling parameter which combines the concepts of valence and size differences. A procedure has been developed for its evaluation in terms of a two-band model. In Paper II of this series it was shown that this model describes and predicts the ionization potentials and electronic interband gaps of binary compounds and their alloys. Here the energy of this model semiconducting-insulating solid is evaluated relative to a free-electron gas, i.e., an idealized metal, as a function of composition, pressure, and temperature. Using this highly simplified scaling approach, we obtain suprisingly accurate predictions for the heat of fusion, melting point, and pressure-temperature phase diagrams of these materials. A revised method of calculating the excess heat of mixing of a substitutional alloy is presented. This calculation is extended to the case of an arbitrary dilute impurity in an arbitrary semiconducting host; the distribution coefficient at the melting point of the host is obtained.
Keywords
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