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Non-Equilibrium Melting And Sublimation Of Graphene Simulated With Two Interatomic Potentials, Brad Steele
Non-Equilibrium Melting And Sublimation Of Graphene Simulated With Two Interatomic Potentials, Brad Steele
USF Tampa Graduate Theses and Dissertations
The mechanisms of the sublimation of graphene at zero pressure and the condensation of carbon vapor is investigated by molecular dynamics (MD) simulations. The interatomic interactions are described by the Reactive Empirical Bond Order potential (REBO). It is found that graphene sublimates at a temperature of 5,200 K. At the onset of sublimation, defects that contain several pentagons and heptagons are formed, that are shown to evolve from double vacancies and stone wales defects. These defects consisting of pentagons and heptagons act as nucleation sites for the gaseous phase. The influence of the interatomic interactions on the sublimation process are …