Innovation Idea

 

Status

There are several commercial Calphad software products on the market for the simulation & modeling of phase diagrams and thermochemistry supporting the exploration of new materials. Yet up to now, they are not taking into consideration the grain boundaries.

 

 

Innovation Idea

ICARUS-SW software not only considers but also enables the description of the grain boundaries. Moreover, it offers nano-specific calculations (NanoCalphad) as well as the possibility of describing the nanostructure of materials. Thus, specific alloys for surface applications can be designed and new nc alloys can be identified and predicted. For the thermodynamic modeling, a statistical mechanical approach is used where thermodynamic state functions and auxiliary quantities are described mathematically in terms of chemical composition and atomic species distribution in both crystalline grains and intergranular disordered interfaces. The theoretical models were developed & tested in the frame of the linked FET ICARUS Project and provide scientifically proven & validated algorithms for later software development, enabling the design of new generation alloys.

 

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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 713514.

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