Atomic-Scale Modelling of Wear of Carbon Thin Film Containing Nitrogen Using Tersoff-Type Interatomic Potentials

Abstract

Molecular dynamics simulation was used to investigate wear models of frictional sliding between a pin and a carbon thin film containing nitrogen. In this simulation, we developed advanced Tersoff interatomic potential describing nonequilibrium atomic structures produced by the addition of nitrogen. A genetic algorithm is used to optimize many potential parameters that are fitted to the first principle cohesive energies of various systems, including bulk systems with amorphous, which are under stress. This optimization algorithm converges towards a set of potential parameters that well describe not only crystals but also amorphous systems. We examined the influence of content and distribution of nitride on the dynamics properties of wear atoms. These simulations show that wear is minimized when about 20 to 30 percent nitrogen is added. Also, simulation results correspond with the experimental results qualitatively.