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Abstract

The increasing ability to model the finite temperature properties of chemical elements by first-principles calculations opens the route to constructing multicomponent thermodynamic model databases by quantum-mechanical approaches. The combination with sophisticated experimental techniques enables us to apply the model results to the materials in use. This will be demonstrated for the case of Co-Al-W that forms the basis of Co-based single-crystal superalloys.Stable and metastable phases are being modeled including volume, thermal expansion and elastic constants, in a consistent way, allowing to study stability between phases including their range of homogeneity. Our technique enables to calculate FCC, BCC, HCP based phase diagrams with their respective possible ordering decorations as well as the inclusion of all kinds of topologically close-packed phases in separate equilibria or by combinations of ad hoc selected phases. In this lecture we show recent results of our ongoing work. The authors acknowledge funding by the Deutsche Forschungsgemeinschaft through projects B3, C1 and C6 of SFB/Transregio 103