Dresden 2020 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 45: Computational Materials Modelling - Low dimensional systems

MM 45.2: Vortrag

Mittwoch, 18. März 2020, 17:30–17:45, IFW B

Ab initio study of partial basal dislocations in bilayer graphene and few-layer graphene — •Pavlos Mouratidis1, James McHugh1, Kenny Jolley1, Malcolm Heggie1, and Patrick Briddon21Department of Chemistry, Loughborough University, Loughborough, United Kingdom — 2Newcastle University, School of Engineering, Newcatsle upon Tyne, United Kingdom

Graphite has been the material of choice in construction of nuclear reactors for many years due to its low neutron absorption cross-section and high scattering cross-section. The physical properties of a graphite moderator can greatly influence the cost, safety and lifespan of a reactor. Neutron collision damage in graphite results in the formation of basal dislocations. The subsequent interaction of basal dislocations with each other and the surrounding lattice causes severe dimensional changes along the basal direction.

There has been a lot of interest recently in AB and AC stacking grain boundaries in bilayer graphene. Transition from AB to AC stacking can be described by the glide of partial basal dislocations resulting in expansion of dislocation cores and buckling of the bilayer. Herein we present full ab initio and molecular dynamics calculations of basal dislocation network structures in bilayer graphene and few-layer graphene in large supercells of up to 100 nm.

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