The effect of defects on the interfacial mechanical properties of graphene/epoxy composites

Li, Maoyuan; Zhou, Helezi; Zhang, Yun; Liao, Yonggui; Zhou, Huamin

doi:10.1039/c7ra08243f

Cited by 98 publications

(53 citation statements)

References 42 publications

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“…The reduction or enhancement mechanisms for the TC of defective Gr at different temperature were also not well understood. Meanwhile, the Gr is commonly used as nanofiller to enhance the mechanical and thermal properties of polymer materials, e.g., Gr/epoxy nanocomposites [14,15], etc., thus it is of great significance to fully understand the mechanical and thermal properties of Gr and effects of various defects.…”

Section: Introductionmentioning

confidence: 99%

Effect of Defects on the Mechanical and Thermal Properties of Graphene

Deng

Zheng

et al. 2019

Nanomaterials

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In this study, the mechanical and thermal properties of graphene were systematically investigated using molecular dynamic simulations. The effects of temperature, strain rate and defect on the mechanical properties, including Young’s modulus, fracture strength and fracture strain, were studied. The results indicate that the Young’s modulus, fracture strength and fracture strain of graphene decreased with the increase of temperature, while the fracture strength of graphene along the zigzag direction was more sensitive to the strain rate than that along armchair direction by calculating the strain rate sensitive index. The mechanical properties were significantly reduced with the existence of defect, which was due to more cracks and local stress concentration points. Besides, the thermal conductivity of graphene followed a power law of λ~L0.28, and decreased monotonously with the increase of defect concentration. Compared with the pristine graphene, the thermal conductivity of defective graphene showed a low temperature-dependent behavior since the phonon scattering caused by defect dominated the thermal properties. In addition, the corresponding underlying mechanisms were analyzed by the stress distribution, fracture structure during the deformation and phonon vibration power spectrum.

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Section: Introductionmentioning

confidence: 99%

Effect of Defects on the Mechanical and Thermal Properties of Graphene

Deng

Zheng

et al. 2019

Nanomaterials

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“…This novel carbon allotrope exhibits a low density, a great capability for water desalination and unique mechanical and thermal properties. 2,[10][11][12][13][14] Since the fabrication and characterization of graphyne are difficult and complex, simulation methods, including molecular dynamics (MD) simulations, the density functional theory (DFT) method and the ab initio molecular dynamics (AIMD) method, are widely used for exploring the different properties of graphyne. For example, Sarkar et al 7,15,16 conducted a series of investigations on the electronic, optical and other physical properties of pristine/doped graphyne nanotubes using the DFT method.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of γ-graphyne nanotubes

Zhang

Jiang

et al. 2018

RSC Adv.

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a g-Graphyne nanotubes (g-GNTs), which are formed by rolling up a g-graphyne sheet in a similar way to carbon nanotubes, exhibit unique mechanical properties due to the carbon atoms in the sp and sp 2 hybridized states. In this study, the mechanical properties of g-GNTs were investigated using molecular dynamics simulations. The effects of the dimensions, temperature, strain rate and the presence of a vacancy on the mechanical properties, i.e., Young's modulus, fracture strength and fracture strain, were comprehensively studied. The results indicate that the mechanical properties of the g-GNTs are not sensitive to the length and strain rate, while the Young's modulus increases with increasing diameter.Meanwhile, an obvious temperature-dependent mechanical behavior was also found due to the stronger thermal vibration of the atoms at a higher temperature, especially in terms of the fracture strength and fracture strain. In addition, the mechanical properties of the g-GNTs would be degraded with the existence of a vacancy, and they are more sensitive to the vacancy in the benzene rings than that in the acetylenic linkages, especially for the double-vacancy. The underlying mechanisms were analyzed from the stress distribution and fracture structure during tensile deformation.

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“…It is known that there are various structural defects that are inherently present in graphene after growth or device processing. 21 − 23 These defects, especially void and Stone–Wales (SW), deteriorate electrical, 24 , 25 mechanical, 26 , 27 and thermal 28 properties of graphene. Defects in graphene also influence its interactions with various sensitive gases.…”

Section: Introductionmentioning

confidence: 99%

Stone–Wales Defect and Vacancy-Assisted Enhanced Atomic Orbital Interactions Between Graphene and Ambient Gases: A First-Principles Insight

2020

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Graphene has magnificent fundamental properties for its application in various fields. However, these fundamental properties have been observed to get perturbed by various agents like intrinsic defects and ambient gases. Degradation as well as p-type behavior of graphene under an ambient atmosphere are some of the properties that have not yet been explored extensively. In this work, interactions of different ambient gases, like N2, O2, Ar, CO2, and H2O, with pristine and defective graphene are studied using density functional theory (DFT) computations. It is observed that while the pristine graphene is chemically and physically inert with ambient gases, except for oxygen, its interaction with these ambient gases increases significantly in the presence of carbon vacancies and Stone–Wales (SW) defects. We report that Ar and N2 are apparently not inert with defective graphene, as they also influence its fundamental properties like band structure, mid gap (trap) states, and Fermi energy level. We have also found that while oxygen makes pristine graphene p-type, the phenomenon amplifies in the presence of SW defects. Besides, in the presence of carbon vacancies, N2, H2O, and CO2 also make the graphene monolayer p-type. Among ambient gases, oxygen is the real performance and reliability killer for graphene. Its reaction is seeded by a carbon vacancy, which initiates its degradation by local formation of graphene oxide.

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The effect of defects on the interfacial mechanical properties of graphene/epoxy composites

Abstract: The effects of defects on the interfacial mechanical properties of graphene/epoxy are systematically investigated by molecular dynamic simulations.

Cited by 98 publications

References 42 publications

Effect of Defects on the Mechanical and Thermal Properties of Graphene

Effect of Defects on the Mechanical and Thermal Properties of Graphene

Mechanical properties of γ-graphyne nanotubes

Stone–Wales Defect and Vacancy-Assisted Enhanced Atomic Orbital Interactions Between Graphene and Ambient Gases: A First-Principles Insight

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