Data associated with the publication: The thermodynamic effects of solute on void nucleation in Mg alloys

This dataset consists of molecular dynamics data and meta-data associated with replica exchange transition interface sampling simulations in Mg–Al alloys with high vacancy concentrations. These studies indicate that the presence of a solute reduces thermodynamic barriers to the clustering of vacancies and the formation of voids. The emergence of local minima in the free energy along the reaction coordinate suggests that void formation may become a multi-step process in the presence of a solute. In this scenario, vacancies agglomerate with solute before they coalesce into a stable void with well-defined internal surfaces. The emergence of vacancy–solute clusters as intermediate states would imply that classical nucleation theory is unlikely to adequately describe void formation in alloys at high vacancy concentrations, a likely precursor for alloy strengthening through nanoscale precipitation. (2024-07)