Atomic-Scale Mechanisms and Damage Suppression in Nanometric Cutting of Polycrystalline Copper: A Molecular Dynamics Study

Molecular dynamics simulations were performed to investigate the nanometric cutting of polycrystalline oxygen-free copper using a single-crystal diamond tool. The effects of grain size, tool geometry (rake angle and edge radius), cutting speed, and ambient temperature on atomic migration, dislocation activity, and tool wear were systematically analyzed. The results indicate that material removal is dominated by cutting-induced amorphization and the formation of hcp-coordinated defect structures, while dislocation activity governs plastic deformation and cutting force fluctuations. A damaged subsurface layer, composed of amorphous structures, hcp-coordinated defects, and residual dislocations, is formed beneath the machined surface. Increasing grain size reduces grain-boundary-induced stress concentration and suppresses subsurface damage. A larger rake angle facilitates chip removal and reduces damage, whereas a larger edge radius intensifies dislocation activity and amorphization. Higher cutting speeds reduce lattice distortion and subsurface damage but increase stress concentration on the tool. Elevated temperature enhances atomic mobility, promoting amorphization and subsurface deformation while accelerating tool wear. These findings provide insight into the nanometric cutting behavior of polycrystalline copper and offer guidance for optimizing process parameters to improve surface integrity and tool life.