INVESTIGATION OF THE ATOMIC-SCALE FRICTION AND ENERGY-DISSIPATION IN DIAMOND USING MOLECULAR-DYNAMICS

We have used molecular dynamics simulations to examine friction when two diamond (111) surfaces are placed in sliding contact. The essence of atomic-scale friction was shown to be the mechanical excitation (in the form of vibrational and rotational energy) of the interface lattice layers upon sliding. This excitation was propagated to the rest of the lattice, and eventually dissipated as heat. In general, this excitation increases with increasing applied load; therefore, the atomic-scale friction also increases with load. Flexible hydrocarbon species, chemically bound to the diamond surface, can lead to a significant reduction of mechanical excitation upon sliding at high loads, leading to lower friction. In addition to clarifying the effects of chemically-bound hydrocarbon groups on atomic-scale friction at diamond interfaces, these simulations might also yield insight into more complicated systems, e.g. Langmuir-Blodgett films, and aid in the design of low-friction coatings.