A Molecular Dynamics Study on Cutting-Strategy-Dependent Subsurface Damage in Single-Crystal Silicon During...

This study investigates the material removal mechanism and the evolution of subsurface damage (SSD) in single-crystal silicon during ultra-precision machining using molecular dynamics (MD) simulations. A three-dimensional MD model was established by employing Tersoff and Morse interaction potentials to evaluate the effects of different cutting strategies on cutting response, stress distribution, surface morphology, and defect evolution. The results show that the multi-pass cutting strategy effectively reduces the mean cutting force and suppresses severe stress concentration regions exceeding 7 GPa. This improvement is mainly attributed to the progressive release of residual stress and the more gradual removal of material during successive cutting passes. The formation of SSD is dominated by lattice distortion and amorphous phase transformation, both of which are closely associated with localized high von Mises stress beneath the machined surface. Further analyses of surface morphology and defect density indicate that a multi-pass strategy with a single-pass cutting depth below 1 nm provides a favorable balance between machining efficiency and surface integrity. These findings provide atomistic insights into damage suppression and process optimization for the ultra-precision machining of brittle semiconductor materials.