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Abstract
Kink deformation is often observed in materials with laminated layers. Graphite composed of stacked graphene layers has the unique laminated structure of carbon nanomaterials. In this study, we performed the interlayer deformation of graphite under compression using a simulation of molecular dynamics and proposed a differential geometrical method to evaluate the kink deformation. We employed “mean curvature” for the representativeness of the geometrical properties to explore the mechanism of kink deformation and the mechanical behaviors of graphite in nanoscale. The effect of the number of graphene layers and the lattice chirality of each graphene layer on kink deformation and stress–strain diagrams of compressed graphite are discussed in detail. The results showed that kink deformation occurred in compressed graphite when the strain was approximately equal to 0.02, and the potential energy of the compressed graphite proportionately increased with the increasing compressive strain. The proposed differential geometric method can not only be applied to kink deformation in nanoscale graphite, but could also be extended to solving and predicting interlayer deformation that occurs in micro- and macro-scale material structures with laminated layers.
Highlights
Graphite that is composed of stacked graphene layers has the unique laminated structure of carbon nanomaterials
Potential includes three potential terms: the first term is the reactive empirical bond-order (REBO) potential of Brenner, which describes the interactions between carbon atoms in each graphene layer; the second term is the Lennard Jones (LJ) potential, which describes the interaction between the neighboring layers and is evaluated by the van der Waals (vdW) interaction force [32]; the third term is the explicit four-body potential, which describes various dihedral angles caused by obvious out-of-plane deformation
The kink deformation and the delamination were observed, and different kinds of deformation patterns appeared in the graphite according to the different chiralities of the graphite and different number of graphene layers
Summary
Graphite that is composed of stacked graphene layers has the unique laminated structure of carbon nanomaterials. Graphene that consists of a hexagonal pattern of carbon atoms has extremely excellent mechanical behavior, natural graphite with laminated graphene is soft and easy to deform under high pressure due to the weak van der Waals (vdW) interaction force between the adjacent graphene layers [1]. When deformation occurs in graphite, its mechanical properties may be changed due to its laminated structure. Exploring the deformation behavior of graphite investigates the mechanical behavior of graphite itself, but it establishes a general theory for studying other materials with similar laminated structures. Kink deformation in bending graphite was observed from experimentation, and it was studied by theoretical analysis and molecular dynamic (MD) simulation [3]. The stability, elastic properties, and deformation behavior of graphene-based, diamond-like phases were analyzed by MD simulation [6], where Poisson’s ratio of graphene with the lattice defect was identified [7]
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