Twin-boundary segregation energies and solute-diffusion activation enthalpies in Mg-based binary systems: A first-principles study

The twin-boundary segregation energies of {10-12}<10-1-1> tension twins and the solute-diffusion activation enthalpies for various Mg-based binary systems were computed using density functional theory. The twin boundary segregation probabilities of the alloying elements were evaluated, considering both migration and segregation ability of randomly distributed solutes into twin boundaries. A design map based on the interaction between solutes and twins was proposed. The results provide a basis for future investigations of tailoring twins through solutes and the development of new high-performance Mg alloys.