Top-bending deformation in silver nanowires: Insights from molecular dynamics and autonomous basin climbing simulations

Atomistic insight into nanowire deformation under mechanical loading is necessary to bridge the gap between theoretical modeling and real-world nanoscale applications. In this study, we investigate the bending-induced plasticity of single-crystalline silver nanowires using molecular dynamics (MD) and autonomous basin climbing (ABC) simulations. Top-bending tests were performed along both [111] and [001] crystallographic orientations to explore the role of applied force, boundary conditions, and timescale sensitivity on defect formation. At low applied forces, MD simulations predicted purely elastic behavior, while ABC revealed early plastic activity, including the nucleation of stacking faults near the fixed end and the formation of twin boundaries. These plastic events emerged well below the MD yield threshold, enabled by ABC’s ability to access long-timescale, diffusion-mediated mechanisms such as surface atom rearrangement and barrier-lowering via atomic shuffling. Under elevated forces, both MD and ABC captured the formation of stable five-fold twin structures, though only ABC simulations revealed their nucleation sequence and internal development in detail. These findings underscore ABC’s essential role in resolving thermally activated deformation pathways that are inaccessible to conventional MD. By bridging the timescale gap, ABC provides critical insight into early-stage plasticity and defect evolution in nanoscale metals, offering a more comprehensive understanding of deformation under bending.