Molecular Dynamics Simulation Study on the Influence of Twin Spacing and Temperature on the Deformation Behavior of Nanotwinned AgPd Alloy

Abstract

This study employs molecular dynamics simulations to unravel the interplay between twin spacing, temperature, and mechanical response in nanotwinned AgPd alloys. For fine-grained systems, a dual strengthening–softening transition emerges as twin spacing decreases, driven by a shift in dislocation behavior from inclined-to-twin-boundary slip to parallel-to-twin-boundary glide. In contrast, coarse-grained configurations exhibit monotonic strengthening with reduced twin spacing, governed by strain localization at grain boundaries and suppressed dislocation activity. Notably, cryogenic conditions stabilize pre-existing and nascent twins, whereas elevated temperatures intensify atomic mobility and boundary migration, accelerating twin boundary annihilation (“detwinning”).