Abstract
The brief survey of our recent work is intended to demonstrate the validity and the predictive power of our newly developed methodology to performab initio calculations of alloy phase stability properties. The interplay between electronic properties, crystalline structure effects, and configurational order will be illustrated for various alloys, including Cu-Zn, Fe-Cr (or V and Ti), Ti-Cr (or V), and V-Cr. It will be shown that besides reasonable agreement between computed and experimental phase diagrams, new concepts and predictions, coupled with a fundamental understanding are starting to emerge to support the experimental effort in designing and processing new classes of advanced materials.
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Turchi, P.E.A., Sluiter, M. & Stocks, G.M. First principles prediction of alloy phase stability. JPE 13, 391–399 (1992). https://doi.org/10.1007/BF02674985
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DOI: https://doi.org/10.1007/BF02674985