Abstract
The collection and coupling of thermodynamic data following the Calphad framework is important for the computational alloy and process design. The microstructure and the precipitation kinetics have a significant influence on the microstructure and mechanical properties of multi-component alloys in solid state; therefore, it is essential to account for solid state phase transformations via thermo-chemical process simulations. In this work an efficient numerical scheme for a Kampmann-Wagner numerical (KWN) model, which takes into account multi-component nucleation and growth theories via the coupling to the open thermodynamic software-package OpenCalphad, is developed and implemented. By the usage of the Calphad approach, it becomes feasible to describe complex multi-component alloy systems. The developed KWN model can take into account effects resulting from the generation or annihilation of vacancies by an off-equilibrium diffusion constant. For the solution of the particle size distribution an efficient and flexible moving grid algorithm is elaborated, which provides a robust and adaptive solution scheme for the simulation of nucleation, growth, coarsening and reversion. The model is applied to simulate the precipitation kinetics of recently published in-situ anomalous small angle X-ray scattering experiments studying reversion of an AA7xxx alloy and the identified model can reproduce the essential characteristics of these reversion experiments over a wide temperature range.
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