Molecular dynamics simulation of subsurface damage mechanism during nanoscratching of single crystal silicon

Three-dimension molecular dynamics (MD) simulation is employed to investigate the nanoscratching process of monocrystalline silicon with diamond tools. The effects of tool geometry on subsurface damage and scratching surface integrity are investigated by analyzing phase transformation, chip, defect atoms, hydrostatic stress, von Mises stress and workpiece deformation. In addition, a theoretical analytical model to study the subsurface damage mechanism by analyzing the zone size of phase transformation and normal force with diamond tools at different half-apex angles on silicon surfaces is established. The results show that a bigger half apex angle causes a higher hydrostatic stress, a larger chip volume, a higher temperature and a higher potential energy, and increases subsurface damage. The results also reveal that the evolution of crystalline phases is consistent with the distribution of hydrostatic stress and temperature. In addition, tip scratching with a bigger half-apex angle would result in a larger scratching force and a bigger phase transformation zone, which is in good agreement with the results of the theoretical analytical model.