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