The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets – A molecular dynamics study

He, Linchun; Guo, Siu-Siu; Lei, Jincheng; Zhang, Sha; Liu, Zishun

doi:10.1016/j.carbon.2014.03.044

Cited by 165 publications

(93 citation statements)

References 41 publications

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“…To avoid non-physical strengthening before fracture, cut-off distance is choosen rc = 2.0 for C-C bonds in graphyne and polycrystalline graphene [32][33][34]. He et al [35] simulated graphene nanosheets under tension at different cut off distance and reported that there is no big difference between simulation and experimental results when the cut off distance is in the range of 1.92-2.00 Å. They choose cut off distance 1.95 for their simulations.…”

Section: Simulation Methodsmentioning

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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Section: Simulation Methodsmentioning

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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“…Based on the present manufacturing technology, the presence of irregularities in graphene structure is inevitable, particularly for GBs, because the polycrystalline graphene is the typical product of large-area chemical-vapor-deposition (CVD) synthesis. The effect of GB on the mechanical properties of polycrystalline graphene has attracted wide research interests [74][75][76][77][78][79][80][81][82][83][84]. Lee et al found that polycrystalline graphene sheets with grain sizes of 1-5 µm have an elastic modulus of about 965 GPa and an intrinsic strength of about 100 GPa [83], which are lower than their counterparts of pristine graphene (~1 TPa and ~130 GPa).…”

Section: Other Effects On the Mechanical Properties Of Graphenementioning

confidence: 99%

Atomistic Studies of Mechanical Properties of Graphene

Cao

2014

Polymers

168

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Recent progress of simulations/modeling at the atomic level has led to a better understanding of the mechanical behaviors of graphene, which include the linear elastic modulus E, the nonlinear elastic modulus D, the Poisson's ratio ν, the intrinsic strength σ int and the corresponding strain ε int as well as the ultimate strain ε max (the fracture strain beyond which the graphene lattice will be unstable). Due to the two-dimensional geometric characteristic, the in-plane tensile response and the free-standing indentation response of graphene are the focal points in this review. The studies are based on multiscale levels: including quantum mechanical and classical molecular dynamics simulations, and parallel continuum models. The numerical studies offer useful links between scientific research with engineering application, which may help to fulfill graphene potential applications such as nano sensors, nanotransistors, and other nanodevices.

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“…Modulating such properties has been a focus of research towards the development of graphene-based devices. [10][11][12][13][14][15][16] Recently, defects have been introduced to control the mechanical, [17][18][19] electrical, [20][21][22][23][24][25] thermal, 26,27 magnetic, 28,29 and chemical 30 properties of graphene. For instance, molecular dynamics calculations have demonstrated Stone-Thrower-Wales defects' ability to modulate the mechanical properties of graphene sheets (GSs).…”

Section: Introductionmentioning

confidence: 99%

“…For instance, molecular dynamics calculations have demonstrated Stone-Thrower-Wales defects' ability to modulate the mechanical properties of graphene sheets (GSs). 18 Defects have also been shown to enhance the capacitance of graphene, 20 and point defects can widen the transport bandgap of graphene. 23 Monovacancy, divacancy and the coexistence of monovacancy with foreign dopants introduce significant changes in the physical and magnetic properties of graphene, 26 while thermal conductivity relies dramatically on the defect concentration 17 and on the presence of pentagon-heptagon defects.…”

Section: Introductionmentioning

confidence: 99%

“…23 Monovacancy, divacancy and the coexistence of monovacancy with foreign dopants introduce significant changes in the physical and magnetic properties of graphene, 26 while thermal conductivity relies dramatically on the defect concentration 17 and on the presence of pentagon-heptagon defects. 18 In contrast, while monolayer graphene has been shown to possess ultralow secondary electron emission (SEE), an intrinsic property useful in the fabrication of vacuum electronic devices, and the SEE yield can change dramatically with the introduction of defects, 9 the mechanism of this change is unclear, and no purposive modulation on the SEE property has been realized.…”

Section: Introductionmentioning

confidence: 99%

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Defect-induced discriminative modulation of the highest occupied molecular orbital energies of graphene

et al. 2015

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Defects are capable of modulating various properties of graphene, and thus controlling defects is useful in the development of graphene-based devices. Here we present first-principles calculations, which reveal a new avenue for defect engineering of graphene: the modulation by defects on the highest occupied molecular orbital (HOMO) energy of a charged monolayer graphene quantum dot (GQD) is discriminative. When the charge of a GQD increases its HOMO energy also increases. Importantly, when the GQD contains one particular class of defects its HOMO energy is sometimes higher and sometimes lower than that of the corresponding GQD without any defects, but when the GQD contains another class of defects its HOMO energy is always higher or lower than that of the corresponding intact GQD as its excess charge reaches a critical value. This discriminative modulation could allow defect engineering to control secondary electron ejection in graphene, leading to a new way to develop graphene-based devices.

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The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets – A molecular dynamics study

Cited by 165 publications

References 41 publications

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

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

Atomistic Studies of Mechanical Properties of Graphene

Defect-induced discriminative modulation of the highest occupied molecular orbital energies of graphene

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