Flaw Insensitive Fracture in Nanocrystalline Graphene

Zhang, Teng; Li, Xiaoyan; Kadkhodaei, Sara; Gao, Huajian

doi:10.1021/nl301908b

Cited by 230 publications

(174 citation statements)

References 46 publications

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“…However, it is difficult to meet this requirement in practice. While a few simple GBs composed solely of pentagon-heptagon pairs have been simulated successfully [21][22][23][24][25] , deviations from this motif are evident in the GB and polycrystals used in several recent studies [26][27][28][29][30] . The reason for this limitation is that so far no computationally efficient method has been proposed to generate well-annealed graphene GBs on a computer.…”

Section: B Numerical Gb Structure Generation Algorithmmentioning

confidence: 99%

Large-scale experimental and theoretical study of graphene grain boundary structures

et al. 2015

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We have characterized the structure of 176 different single-layer graphene grain boundaries grown with chemical vapor deposition using >1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain boundary structures for a class of hexagonal 2D materials and use this algorithm and molecular dynamics to simulate the structure of >79 000 linear graphene grain boundaries covering 4122 unique orientations distributed over the entire parameter space. The dislocation content and structural properties are extracted from all experimental and simulated boundaries, and various trends are explored. We find excellent agreement between the simulated and experimentally observed grain boundaries. Our analysis demonstrates the power of a statistically significant number of measurements as opposed to a small number of observations in atomic science. All experimental and simulated boundary structures are available online.

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Section: B Numerical Gb Structure Generation Algorithmmentioning

confidence: 99%

Large-scale experimental and theoretical study of graphene grain boundary structures

et al. 2015

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“…So molecular dynamics simulation is an effective way to explore brittle fracture in atomic scale [24][25][26]. The main aim of this work is to investigate and compare fracture phenomenon of graphene, hBN and silicene with various length of cracks under uniaxial tension using molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 99%

Graphene and its elemental analogue: A molecular dynamics view of fracture phenomenon

Rakib

Mojumder

Das

et al. 2017

Physica B: Condensed Matter

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Abstract-Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile materials to predict the fracture response of these materials. This study revealed the fracture response of graphene, hBN and silicene nanosheets under different tiny crack lengths by molecular dynamics (MD) simulations using LAMMPS. The useful strength of these two dimensional materials are determined by their fracture toughness. Our study shows a comparative analysis of mechanical properties among the elemental analogues of graphene and suggested that hBN can be a good substitute for graphene in terms of mechanical properties. We have also found that the pre-cracked sheets fail in brittle manner and their failure is governed by the strength of the atomic bonds at the crack tip. The MD prediction of fracture toughness shows significant difference with the fracture toughness determined by Griffth's theory of brittle failure which restricts the applicability of Griffith's criterion for these materials in case of nano-cracks. Moreover, the strengths measured in armchair and zigzag directions of nanosheets of these materials implied that the bonds in armchair direction have the stronger capability to resist crack propagation compared to zigzag direction.

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“…Driven by the need for large-area graphene in engineering practice, polycrystalline graphene are broadly synthesized Li et al, 2009;Reina et al, 2009;Yu et al, 2011;Zhao et al, 2010). The presence of GBs in such polycrystalline graphene naturally brings in the question how GBs in polycrystalline graphene influences their performance Cockayne et al 2011;Grantab et al 2010;Huang et al 2011;Malola et al, 2010;Rasool et al, 2011;Wang et al, 2011;Yazyev and Louie, 2010a, 2010b,Zhang et al, 2012. It is a typical structure-property relationship which has been investigated for centuries in different materials.…”

Section: Introductionmentioning

confidence: 99%

Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene

Wei

2013

Journal of the Mechanics and Physics of Solids

116

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Cite this article as: Jiangtao Wu and Yujie Wei, Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene, Journal of the Mechanics and Physics of Solids, http://dx.doi.org/10. 1016/j.jmps.2013.01.008 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. simulations and theoretical analysis, we see that the density of GB defects strongly depends on grain misorientation but is insensitive to GB rotation. And reveal the dependence of mechanical properties on grain misorientation and GB rotation in polycrystalline graphene. We find that the dependence of GB normal strength on grain misorientation and GB rotation in graphene stems from the superposition of the stress field induced by a pentagon-heptagon pair itself to that from the interaction between the other defects and the one under consideration. Based on MD simulations and ab initio calculations, we show that failure starts from the bond shared by hexagon-heptagon rings. We then apply continuum mechanics to explain the dependence of GB normal strength on the two angular DOF in graphene with pentagon-heptagon rings. The investigation showed here supplies valuable guidance to develop multiscale and multiphysics models for graphene.

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Flaw Insensitive Fracture in Nanocrystalline Graphene

Cited by 230 publications

References 46 publications

Large-scale experimental and theoretical study of graphene grain boundary structures

Large-scale experimental and theoretical study of graphene grain boundary structures

Graphene and its elemental analogue: A molecular dynamics view of fracture phenomenon

Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene

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