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Alloy design through the use of combined thermodynamic and kinetic computational methods


During the last years, a great effort has been made in the critical assessment, CALPED optimisation and compilation of thermodynamic data for inorganic and metallurgical substances. Nevertheless, the traditional thermodynamic computer programs may not simulate non-equilibrium processes, which are one of the basic strategies of advanced materials technology. Currently, a new program (DICTRA) is being developed to simulate the kinetics of the diffusion controlled transformations.
The aim of the present project is to introduce the kinetic aspects in combination with thermodynamic data to simulate actual industrial heat treatment processes, both as a function of temperature and time. The microstructure which results from solidification and heat treatment in several Al-based and Fe-based alloys will be predicted. For this purpose, combined use will be made of the THERMOCALC, CHEMSAGE and DICTRA programs. The already existing thermodynamic data banks (THERDAS, COST) will be used and the diffusion data will be directly compiled from the literature. Key experiments will be performed for adjusting the data in any stage of the work.
This project represents a further step towards the prediction of actual materials processing as initiated with the COSTAction 507 and will have an important impact in reducing the amount of experimental work necessary to optimise industrial heat treatment process.

Funding Scheme

RGI - Research grants (individual fellowships)


Rheinisch-Westfälische Technische Hochschule Aachen (RWTH)
Kopernikusstraße 16
52074 Aachen

Participants (1)

Not available