Solute-enhanced twin boundary migration in CuAg alloy

Abstract

Understanding the mechanical behavior of nanotwinned materials in alloys is essential, particularly in relation to solute-influenced twin boundary (TB) migration. This research employs atomistic simulations and theoretical analysis to explore the influence of solute atoms on TB migration in CuAg alloys. Contrary to conventional beliefs, simulations reveal that solute Ag atoms enhance TB migration, challenging established perceptions. Nudged elastic band calculations confirm that Ag solutes substantially reduce energy barriers, shedding light on the mechanism driving solute-enhanced TB migration. This work opens novel avenues for investigating point defect impacts on TB mobility, offering insights into alloy element roles in grain boundary migration and polycrystalline material properties.