Fully coupled segregation and precipitation kinetics model with ab initio input for the Fe-Au system

For designing new and improved materials, predictive modeling of precipitation and segregation kinetics is required. So far, no modeling approach is available that couples precipitation with ab initio segregation data. We derive the mathematical basis for a model to describe segregation and precipitation kinetics with grain boundary segregation energies obtained from ab initio simulations. The model is implemented rigorously and validated with experimental data on a Fe-Au system from literature.

Automated summary

For designing new and improved materials, it is necessary to predict the kinetics of precipitation and segregation. However, there is currently no available modeling approach that combines precipitation with ab initio segregation data. In this study, we propose a mathematical model that describes segregation and precipitation kinetics using grain boundary segregation energies obtained from ab initio simulations. The model is rigorously implemented and validated using experimental data on a Fe-Au system from literature.