WEB Modeling of interfaces in grapheneThursday (24.09.2020) 14:45 - 15:00 M: Modelling and Simulation 2 Part of:
We analyze the properties of interfaces in polycrystalline graphene and demonstrate the similarity with the results of disclination description used for conventional 3D polycrystals . In graphene the disclination approach can be applied to defective graphene on atomistic level, because 4-, 5-, 7- or 8-member carbon rings in otherwise 6-member ring ideal 2D graphene crystal lattice are by definition wedge disclinations . The disclination chains constitute interfaces in graphene . We use molecular dynamics simulation techniques to describe structure and to find energy for interfaces with misorientation (grain boundaries) between neighboring grains and those producing no misorientation [3,4]. For grain boundaries we predict (using analytical calculations within the framework of the theory of defects of elastic continuum) the existence of so-called non-equilibrium state with enhanced energies . The results for the energy of grain boundaries in graphene are compared for both atomistic and continuum modeling approaches.
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