Calphad data handling for generic precipitation modelling coupled with FEM

University essay from KTH/Materialvetenskap

Abstract: To enable a generic modelling tool for precipitation kinetics in non-homogeneous components, an efficient data-handling is required to facilitate the integration of models on different length scales, and to decrease the computational time and the use of resources. In this work an automated method to generate, curate and transform Calphad- based thermodynamic and kinetic data to facilitate precipitation models integrated in FEM codes is developed and tested. The open-source Python library, pycalphad, is employed to access Calphad databases. Python scripts are utilized to calculate the thermodynamic and kinetic parameters, required to supply a precipitation model. The obtained data is stored with an open-source software infrastructure. The Cu-Co binary is the chosen model alloy in this work and the corre-sponding parameters are calculated and stored. The obtained results show, that pycalphad can be used to supply the required thermodynamic and kinetic pa- rameters for a precipitation model. Further refinement of the presented sourcecode is required to enable application in the whole composition range.

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