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Mechanical properties of polycrystalline graphene based on a realistic atomistic model
Graphene can at present be grown at large quantities only by the chemical
vapor deposition method, which produces polycrystalline samples. Here, we
describe a method for constructing realistic polycrystalline graphene samples
for atomistic simulations, and apply it for studying their mechanical
properties. We show that cracks initiate at points where grain boundaries meet
and then propagate through grains predominantly in zigzag or armchair
directions, in agreement with recent experimental work. Contrary to earlier
theoretical predictions, we observe normally distributed intrinsic strength (~
50% of that of the mono-crystalline graphene) and failure strain which do not
depend on the misorientation angles between the grains. Extrapolating for grain
sizes above 15 nm results in a failure strain of ~ 0.09 and a Young's modulus
of ~ 600 GPa. The decreased strength can be adequately explained with a
conventional continuum model when the grain boundary meeting points are
identified as Griffith cracks.Comment: Accepted for Physical Review B; 5 pages, 4 figure
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