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WEB Modeling of interfaces in graphene

Thursday (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 [1]. 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 [2]. The disclination chains constitute interfaces in graphene [3]. 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 [5]. The results for the energy of grain boundaries in graphene are compared for both atomistic and continuum modeling approaches.

[1] V.Yu. Gertsman et al., Phil. Mag A 59 (1989) 1113.

[2] A.E. Romanov et al., Lett. Mater. 8 (2018) 384.

[3] М.А. Rozhkov et al., Mat. Phy. Mech. 29 (2016) 101.

[4] A.L. Kolesnikova et al., Rev. Adv. Mater. Sci. 52 (2017) 91.

[5] A.E. Romanov et al., Carbon 81 (2015) 223.


Additional Authors:
  • Prof. Dr. Anna Kolesnikova
    ITMO University
  • Dr. Mikhail Rozhkov
    ITMO University


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