Precipitation Simulation of Commercial Nickel and Aluminum Alloys Under the Icmse Framework

The dream of a material scientist/engineer decades ago was to have the ability to simulate the microstructure of a real alloy, i.e. multi-component, during heat treatment process. The simulated microstructure enables us to predict the alloy’s mechanical properties without involving extensive amount of experiments and time. This would significantly accelerate the development cycle of a material with desired performance. In this presentation, I will demonstrate the success of using the Integrated Computational Materials Science and Engineering (ICMSE) approach to simulate the evolution of the microstructure and the correlated mechanical properties in a multi-component alloy during precipitation process. In such a simulation, the necessary mobility data and thermodynamic properties, e.g., phase equilibrium data and chemical driving force, are provided by the Calphad method. The modeling of microstructural evolution is based on the Kampmann-Wagner Numerical (KWN) approach, which considers the concurrent nucleation, growth and coarsening of multi-phase and multi-component alloys. The obtained microstructure information (typically including volume fraction, average particle size, number density and particle size distribution) will serve as key inputs for the estimation of mechanical properties. By following this approach, an integrated computational tool has been developed. Preliminary results will be presented for the precipitation simulation of a number of multi-component Nickel-based superalloys, and the prediction of age hardening behavior of a series of AA6xxx aluminum alloys, as well as the predication of the final microstructure and mechanical properties of Al casting alloys by coupling with ProCAST. The advantage and limitation of this approach will also be discussed.