Modelling of partial basal dislocation dipoles in bilayer graphene and graphite

Abstract

Basal dislocations are the most common type of dislocation in bilayer graphene and graphite, and are critical to understanding the physics of graphite because they play a crucial role in the plastic deformation of damaged material. In this study, we utilise molecular dynamics calculations to investigate the properties of basal dislocations in bilayer graphene and graphite. We analyse the dislocation formation energy per unit length of flat and buckled partial basal dislocations, as well as the dissociation and buckling of perfect basal dislocations. We also examine the partial dislocation core widths and formation energies by analysing the atomic disregistry and strain distribution across dislocated supercells. Our findings suggest that buckling is primarily initiated by the edge component of basal dislocations, which controls the degree of hydrostatic strain perpendicular to the dislocation line. Finally, we investigate the buckling of dislocated multilayer supercells and explore how these results relate to the structural deformation of bulk graphite.