Supplementary information files for Modelling of partial basal dislocation dipoles in bilayer graphene and graphite

<p dir="ltr">© the authors, CC BY 4.0</p><p dir="ltr">Supplementary files for article Modelling of partial basal dislocation dipoles in bilayer graphene and graphite</p><p dir="ltr">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 <a href="https://www.sciencedirect.com/topics/engineering/plastic-deformation" target="_blank">plastic deformation</a> 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 <a href="https://www.sciencedirect.com/topics/engineering/dislocation-formation" target="_blank">dislocation formation</a> 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 <a href="https://www.sciencedirect.com/topics/engineering/dislocation-core" target="_blank">dislocation core</a> widths and formation energies by analysing the atomic <a href="https://www.sciencedirect.com/topics/engineering/disregistry" target="_blank">disregistry</a> and strain distribution across dislocated <a href="https://www.sciencedirect.com/topics/engineering/supercell" target="_blank">supercells</a>. 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 <a href="https://www.sciencedirect.com/topics/engineering/dislocation-line" target="_blank">dislocation line</a>. Finally, we investigate the buckling of dislocated multilayer supercells and explore how these results relate to the structural deformation of bulk graphite.</p>