First-Principles Thermodynamics of Alloys
The development of quantitative and predictive theories of phase stability for binary and multicomponent alloys has been a focus of intense activity during the last decade. Traditionally, a variety of empirical and semi-empirical theories of phase equilibrium have been successfully used to explain the main contributions to alloy phase stability, to interpret complex and extensive experimental data and, in general, to provide a solid understanding of trends in alloy and compound formation. At present, the challenge lies in the use of microscopic quantum theory and statistical mechanics to produce a fully ab-initio description of phase equilibrium and, in particular, phase diagrams. Here the basic elements of a first-principles statistical mechanics theory of alloy phase stability are presented. The theory is used to calculate the Zr-Nb phase diagram.
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