To investigate the influence of surface films on the material removal mechanism of single-crystal silicon during nanogrinding, molecular dynamics (MD) simulations were performed under different surface-film conditions. The simulations examined atomic displacements, grinding forces, radial distribution functions (RDF), phase transformations, temperature distributions, and residual stress distributions to elucidate the damage mechanisms at the surface and subsurface on the nanoscale. In this study, boron nitride (BN) and graphene films were applied to the surface of single-crystal silicon workpieces for nanogrinding simulations. The results reveal that both BN and graphene films effectively suppress chip formation, thereby improving the surface quality of the workpiece, with graphene showing a stronger inhibitory effect on atomic displacements. Both films reduce tangential forces and mitigate grinding force fluctuations, while increasing normal forces; the increase in normal force is smaller with BN. Although both films enlarge the subsurface damage layer (SDL) thickness and exhibit limited suppression of crystalline phase transformations, they help to alleviate surface stress release. In addition, the films reduce the surface and subsurface temperatures, with graphene yielding a lower temperature. Residual stresses beneath the abrasive grain are also reduced when either film is applied. Overall, BN and graphene films can enhance the machined surface quality, but further optimization is required to minimize subsurface damage (SSD), providing useful insights for the optimization of single-crystal silicon nanogrinding processes.

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.