MD Simulations of Nanomachining Monocrystalline Silicon

Abstract

Molecular dynamics (MD) simulations of nanomachining of monocrystalline silicon were performed with the aid of Tersoff potential. The effects of machining conditions on the nature of heat distribution and corresponding phase transformation during nanomachining were investigated. It is clearly demonstrated that heat distribution shows a roughly concentric shape around the shear zone. A steep temperature gradient is observed in diamond tool and the highest temperature lies in chip. Stress distribution presents dual annular shapes, the highest compressive stress and tensile stress lay in shear zone and machined surface, respectively. Phase transformation mainly occurred in chips, shear zone and machined surface. Additionally, atoms in the machined surface are transformed from diamond cubic structure (Si-I) to β-tin structure (Si-II) and bct5-Si.