Effect of defects on Young's modulus of graphene sheets: a molecular dynamics simulation

Jing, Nuannuan; Xue, Qingzhong; Ling, Cuicui; Shan, Meixia; Zhang, Teng; Zhou, Xiaoyan; Zhang, Jiao

doi:10.1039/c2ra21228e

Cited by 148 publications

(84 citation statements)

References 29 publications

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“…[ 31,32 ] Experimentally, Zandiatashbar et al studied the effect of oxygen plasma-induced defects, which include several types of defects and even large voids, on the mechanical properties of monolayer graphene. [ 21 ] In this case, the elastic modulus remains unchanged until a high density of vacancy defects.…”

Section: Communicationmentioning

confidence: 99%

Self‐Passivation of Defects: Effects of High‐Energy Particle Irradiation on the Elastic Modulus of Multilayer Graphene

Liu

Hsin

et al. 2015

Advanced Materials

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Section: Communicationmentioning

confidence: 99%

Self‐Passivation of Defects: Effects of High‐Energy Particle Irradiation on the Elastic Modulus of Multilayer Graphene

Liu

Hsin

et al. 2015

Advanced Materials

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“…A comparable study was done by Jing et al 24 on graphene where an increase on the defect concentration produces a decrease in the Young's modulus, the trend of which is indicated by the binding energy. Longitudinal and transverse sound velocities (TABLE II. 2 rows 5 and 6) calculated as described in Sec.…”

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confidence: 89%

Thermomechanical analysis of two-dimensional boron monolayers

Tsafack

Yakobson

2016

Phys. Rev. B

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Using density functional theory calculations (both perturbed and unperturbed) as well as thermodynamic and ballistic transport equations, what follows investigates thermal and mechanical properties of 2D boron monolayers (δ 6 -, α-, δ 5 -, and χ 3 -sheets with respective vacancy densities η = 0, 1/9, 1/7, 1/5) as they relate to the vacancy density. The triangular (δ 6 ) sheet's room-temperature phonon and electron thermal conductances are found to respectively be roughly 2.06 times and 6.60 times greater than those of PACS numbers: 65.40.-b, 62.20.-x, 63.22.-m

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“…For clarifying this issue, DSC experiments were performed to measure the T g s of the graphene/SSBR and the neat SSBRs, and the DSC curves are shown in Fig. For example, Jing et al 42 , Zhang et al 17 , and Lv et al 18 established the particle size of graphene of 6nm×6nm, 3nm×3nm, and 4nm×6nm. The T g s of the graphene/SSBR composites and the neat SSBRs are listed in Table 7.…”

Section: Discussion On Structure and Propertiesmentioning

confidence: 99%

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

et al. 2016

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Graphene/solution-polymerized styrene-butadiene rubber (SSBR) composites were prepared by using three types of SSBR matrix with different vinyl contents. The dynamic properties, interfacial bonding characteristics, and fractional free volume (FFV) of the composites were studied through a combined experimental and molecular dynamics (MD) simulation approach. We found that as the vinyl content increases in the SSBR matrix, the grapheme/SSBR interfacial interaction increases, the FFV decreases, and the graphene dispersion is improved. The interfacial interaction, which is derived from the introduction of graphene, can increase the activation energy and limit the mobility of the SSBR chains. Additionally, MD simulations of the pullout of the graphene from SSBR matrix were carried out to explore the interfacial bonding characteristics at the molecular level, which show that the interaction energy, pullout energy, and shear stress between graphene and SSBR increase with the increase of the vinyl content. The modeling results were in good agreement with the experimental results. This present study is expected to deepen the understanding of the basic physics for graphene reinforced rubber nanocomposites, especially the interfacial bonding characteristics at the molecular level.The effect of the vinyl content on microstructure, thermodynamics and dynamics properties of graphene/ SSBR composites was investigated. SSBR with the highest vinyl content has the highest interfacial shear stress by pullout simulation.

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Effect of defects on Young's modulus of graphene sheets: a molecular dynamics simulation

Cited by 148 publications

References 29 publications

Self‐Passivation of Defects: Effects of High‐Energy Particle Irradiation on the Elastic Modulus of Multilayer Graphene

Self‐Passivation of Defects: Effects of High‐Energy Particle Irradiation on the Elastic Modulus of Multilayer Graphene

Thermomechanical analysis of two-dimensional boron monolayers

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

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