View article

The physical mechanisms behind cluster formation during quenching and aging of age-hardening metallic alloys are poorly understood based on classical nucleation and growth theories, especially in multicomponent alloys with supersaturated vacancies and fast-diffusing solute atoms. Here, solute clustering in an Al–Mg–Zn alloy during quenching immediately after high-temperature (800 K) solution treatment is modeled with a newly developed kinetic Monte Carlo (kMC) framework. This includes accurate surrogate models trained using first-principles-calculated data to predict vacancy migration energetics on the fly as functions of local lattice occupations. First, kMC simulations at constant aging temperatures revealed that temporal evolution of the number, sizes, and compositions of solute clusters change with aging temperature. Such changes are consistent with our analyses based on classical nucleation theory …