Mechanical properties of polycrystalline graphene based on a realistic atomistic model
By J. Kotakoski, Jannik C. Meyer. 2012
169 citations recorded by the source corpus.
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 ($\ensuremath{\sim}50$% of that of the monocrystalline 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 $\ensuremath{\sim}0.09$ and a Young's modulus of $\ensuremath{\sim}600$ GPa. The decreased strength can be adequately explained with a conventional continuum model when the grain boundary meeting points are identified as Griffith cracks.
Subfields: Biomedical Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/e93477bdb71c547386676b4ad0a0d6b285017ecb
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In Biomedical Engineering
In Materials Chemistry
- Huajian Gao
- Xiaoyan Li
- Teng Zhang
- Sameh H. Tawfick
- Kaihao Zhang
- C. Androulidakis
- M. Robertson
- J. W. Hutchinson
Citations in the corpus
- Tailoring the mechanical properties of 2D materials and heterostructures (2018, methodology): “Similar values have been obtained by MD [80, 200] and molecular mechanics simulations [201] on polycrystalline graphene (in molecular mechanics classical mechanics is used to describe molecular interactions).”
- A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, unknown): “Although atomistic simulations have been performed to help understand the dependence of strength on grain size in polycrystalline graphene, there is not even a qualitative agreement among the reported studies [110,111,136,137].”
- Fracture of graphene: a review (2015, background): “7 Size dependent strength of polycrystalline graphene. a Mechanical properties of polycrystalline graphene based on a realistic atomistic model (Kotakoski and Meyer 2012).”