This article addresses the strengths, limitations, and compatibilities of ab initio methods with CALPHAD in predicting the thermodynamics of real alloys. Different ab initio approaches are compared and recommendations for their respective uses are made. It includes an extensive list of links to downloadable software and databases, most of which are listed on the SOFTWARE/CODE RESOURCES topic on this ICME digital resources forum.

CITATION: Turchi, P.E.A. et al., “Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology,” Computer Coupling of Phase Diagrams and Thermochemistry, 31 (2007) 4–27.

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