CCT is a joint research programme between KTH and SWEREA-KIMAB, financed by SSF and ten companies. The aim is to create the best conditions for long-term fundamental research and for short-term applied industry-related research within the field of computational thermodynamics. The objective of the fundamental research is to develop new methods and models, and to make use of first principle calculations to be used in parallel with the classical CALPHAD technique. The objective of the applied research is to develop thermodynamic databases for industrial applications.
CCT is divided in two parts; “Science” and “Applied”.
Within Science, thermodynamic and kinetic models and descriptions are developed, and the majority of the work is performed by researchers at some divisions at the Dept. of Materials Science and Engineering (MSE) at KTH. The Thermo-Calc software is being used. Focus is here on metal-nonmetal systems, mainly oxides but also sulphides, carbides and nitrides. The descriptions are compatible with the existing alloy databases. Models for diffusion in complex systems, e.g. ionic, are being developed and implemented in available software (DICTRA). Ab initio calculations are used to investigate e.g. defects in compounds, but are also used in combination with the CALPHAD approach. To model the simultaneous interactions between metallic liquid, gas and liquid oxide in metallurgical processes, Computational Fluid Dynamics (CFD) is combined with full thermodynamic descriptions directly taken from the databases through Thermo-Calc.
Within Applied, thermodynamic databases are developed in close collaboration with industry, and the work is performed at SWEREA-KIMAB.