An Atomic and Mesoscopic Study of Precipitation Kinetics in Al‐Zr‐Sc Alloys

Abstract

This study illustrates how a quantitative multiscale modelling of the precipitation kinetics can be performed. Using a very limited number of experimental data and ab‐initio calculations, we built for the Al‐Zr‐Sc alloy an atomic model from which mesoscopic quantities like the interface free energy or the nucleation free energy could be deduced. For the two binary Al‐Zr and Al‐Sc alloys, it was shown that a good agreement can be obtained between the KMC simulations, different mesoscopic models (CD and CNT) and experimental data. For the ternary alloy, CNT could be extended leading to predictions of an increase of the nucleation rate in agreement with atomic simulations and with experimental data.