Molecular dynamics of cleavage and flake formation during the interaction of a graphite surface with a rigid nanoasperity

TL;DR

This study uses computer simulations to explore how a nanoasperity interacts with graphite, revealing conditions that lead to surface cleavage, exfoliation, or flake formation, which are relevant for understanding graphite's superlubricity.

Contribution

It provides detailed molecular dynamics insights into the mechanisms of graphite surface cleavage and flake formation during nanoasperity interactions, highlighting the effects of force magnitude and indentation rate.

Findings

Strong forces cause surface cleavage.

Low rates and high adhesion lead to exfoliation.

High rates result in small flake attachment.

Abstract

Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent atomic bonds in graphene layers are described using a Brenner potential and tip-carbon forces are derived from the Lennard-Jones potential. For interlayer interactions a registry-dependent potential with local normals is used. The behavior of the system is investigated under conditions of different magnitudes of tip-sample interaction and indentation rates. Strong forces between the nanoasperity and carbon atoms facilitate the cleavage of the graphite surface. Exfoliation, i. e. total removal of the upper graphitic layer, is observed when a highly adhesive tip is moved relative to the surface at low rates, while high rates cause the formation of a small flake attached to the tip. The results obtained may be valuable for enhancing our understanding of the superlubricity of graphite.