Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation

Nanoindentation simulation via molecular dynamic (MD) method was carried out to investigate the characteristics of machining-induced subsurface damage of mono-crystalline silicon with a spherical diamond indenter. In this study, MD simulations of nano-cutting process were carried out firstly to cut through the specimen's surface with diamond cutting tools of different edge radius of 0 nm, 3 nm and 5 nm respectively. Then, MD simulation of nanoindentation on the machined surface was carried out. Tersoff potential was used to model the interaction of Si atoms, and the interaction between Si and C atoms was modeled by Morse potential. Simulational results indicate that during cutting process, the specimen undergo plastic deformation and phase transformation. After cutting process, the crystal lattice reconstructs and the residual amorphous layers lead to the formation of the machined surface. Nanoindentation results show that the hardness of the machined surface is smaller than mono-crystalline Si. So in order to get accurate properties of the pristine silicon or other semiconductor materials via experiments, the amorphous phase should be completely removed or it would influence the mechanical properties of the pristine materials.