6AM2-C-7 The Structure Transition of Si Doped Diamond Like Carbon Using Computational Simulation

Abstract

Si doped DLC films as solid lubricant exhibit excellent tribological properties of low friction and high wear resistance. One of the low friction reasons is the structure change from sp^3 carbon to sp^2 carbon on the surface of DLC films by Si doping. In this study, to reveal the mechanism of the structure change of the DLC surface by Si doping, we investigate the surface structure of the Si doped diamond using the first-principles calculation. The results show the structure change from six-membered ring to five-membered ring on the surface of Si doped diamond since a Si atom has larger atomic radius than a C atom. Furthermore, the structure change from sp^3 carbon to sp^2 carbon results in the generation of graphene, which would affect the low friction of Si doped DLC films.