Molecular dynamics simulation of shear-induced graphitization of amorphous carbon films

摘要

The shear-induced graphitization of amorphous carbon (a-C) films in sliding contact with a diamond counterface is investigated by molecular dynamics (MD) simulations. The gradual formation of a graphene-like sp2 dominant layer on the a-C film surface is observed after steady-state sliding has been achieved, which provides direct evidence for the experimental observations of friction induced graphitization of a-C film. After the graphitized layer is formed, the relative sliding occurs between the graphitized atomic layers. During the shearing process, the biaxial stress in the graphitized layer experiences a transition from highly compressive (42 GPa) to tensile (-3 GPa). It is the relaxation of the local biaxial stress that leads to the sp3-to-sp2 structural transformation.