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Atomistic study on the strength of symmetric tilt grain boundaries in graphene
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View: Figures


Image of FIG. 1.
FIG. 1.

The stress-strain curve for (a) zigazag-oriented, (b) armchair-oriented graphene, being pulled along direction perpendicular to the grain boundary. Note that we were not able to construct the 15.8° armchair-oriented graphene. A 15.18° armchair-oriented graphene was studied instead. Notice that the difference in fracture strength of all the two set of samples are unnoticeably small.

Image of FIG. 2.
FIG. 2.

The uniaxial tensile stress-stain curve for 5.5° zigzag-oriented graphene with cutoff of 2.0 and 1.92 Å. The two curves overlap with each other and the difference between the two simulations of different inter-atomic potential cutoff is unnoticeable.

Image of FIG. 3.
FIG. 3.

The grain boundary energy as a function of tilt mis-orientation angle for both zigzag and armchair-oriented graphene.

Image of FIG. 4.
FIG. 4.

The atomic-level stress characterization in the 15.18° armchair-oriented graphene at ɛ = 0, showing the residual stress is heterogeneous at the grain boundary region while stress in the grain interior is quite uniform.

Image of FIG. 5.
FIG. 5.

The deformation snapshots showing the brittle failure in a 15.18° armchair-oriented graphene. The process consists of nucleating nano-crack at the grain boundary followed by quick growth of the crack. Atoms are colored by the coordination number. Green denotes atom with coordination number of 3 (perfect atoms) and other colors denote under-coordinated atoms.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomistic study on the strength of symmetric tilt grain boundaries in graphene