研究目的
To describe grain boundary structure and migration in graphene using the concept of dislocations in the displacement shift complete lattice and to establish the equivalence of displacement shift complete lattice dislocations and grain boundary kinks in graphene both topologically and energetically.
研究成果
The study provides a framework for understanding grain boundary motion in graphene and can serve as a basis for engineering the atomic structure of graphene. It shows that grain boundary kinks in graphene are equivalent to DSC dislocations, allowing for the understanding of grain boundary structure and migration barriers using the linear elastic theory of dislocations.
研究不足
The study does not include the screening of elastic interactions due to out of plane buckling, focusing instead on flat graphene during annealing and in multilayer devices.
1：Experimental Design and Method Selection:
The study uses atomistic simulations and continuum elasticity models to describe grain boundary structure and migration in graphene.
2：Sample Selection and Data Sources:
Computational supercells of varying height and width are created, each containing two anti-aligned grain boundaries with sigma number Σ separated by W/
3：List of Experimental Equipment and Materials:
LAMMPS is used for total energies of atomic configurations with the Tersoff functional.
4：Experimental Procedures and Operational Workflow:
Grain boundary migration is represented by the process of kink nucleation and propagation, with each glide event resulting in the rearrangement of each atom’s neighbors.
5：Data Analysis Methods:
The energy barriers between the metastable states are determined by relaxing the structure while maintaining the bonding network.
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