Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Shao, Tian-Jiao; Wen, Bin; Melnik, Roderick; Yao, Shouguang; Kawazoe, Yoshiyuki; Tian, Yongjun

doi:10.1063/1.4766203

Cited by 103 publications

(79 citation statements)

References 59 publications

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“…The maximum value of temperature change observed (Δ T ≈ 0.1 °C) corresponds to a maximum value of applied stress Δσ of about 0.53 GPa. Accordingly, we obtain Δε/Δσ ≈ 0.28% GPa −1 which turns out to be about 0.1% higher than the value reported in [18], probably because of the softening of the PMMA/graphene compound with respect to pure graphene.…”

Section: Resultscontrasting

confidence: 66%

“…For graphene we obtain Γ T α = 0.19 GPa −1 at room temperature ( T α = 300 K) using the thermal expansion coefficient α = −3 × 10 −6 K −1 [18], ρ = 2.25 × 10 3 Kg m −3 and c p = 2.125 × 10 3 J·kg −1 ·K −1 [19]. The negative sign of the thermal expansion coefficient implies that subjecting the graphene slat to positive dilatation (traction) results in heating whereas a compression gives rise to cooling of the sample.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Graphene–polymer coating for the realization of strain sensors

Bonavolontà¹,

Aramo²,

Valentino³

et al. 2017

Beilstein J. Nanotechnol.

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In this work we present a novel route to produce a graphene-based film on a polymer substrate. A transparent graphite colloidal suspension was applied to a slat of poly(methyl methacrylate) (PMMA). The good adhesion to the PMMA surface, combined with the shear stress, allows a uniform and continuous spreading of the graphite nanocrystals, resulting in a very uniform graphene multilayer coating on the substrate surface. The fabrication process is simple and yields thin coatings characterized by high optical transparency and large electrical piezoresitivity. Such properties envisage potential applications of this polymer-supported coating for use in strain sensing. The electrical and mechanical properties of these PMMA/graphene coatings were characterized by bending tests. The electrical transport was investigated as a function of the applied stress. The structural and strain properties of the polymer composite material were studied under stress by infrared thermography and micro-Raman spectroscopy.

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Section: Resultscontrasting

confidence: 66%

Section: Resultsmentioning

confidence: 99%

Graphene–polymer coating for the realization of strain sensors

Bonavolontà¹,

Aramo²,

Valentino³

et al. 2017

Beilstein J. Nanotechnol.

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“…The other elastic constants of graphene also exhibit a peculiar temperature dependence according to atomistic calculations [27,88], although other molecular dynamical studies predict a normal monotonous decrease of the Young modulus with temperature [40,89] …”

Section: Nonlocal Nonlinear and Temperature Effectsmentioning

confidence: 99%

Elastic Properties and Stability of Physisorbed Graphene

Lambin

2014

Applied Sciences

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Graphene is an ultimate membrane that mixes both flexibility and mechanical strength, together with many other remarkable properties. A good knowledge of the elastic properties of graphene is prerequisite to any practical application of it in nanoscopic devices. Although this two-dimensional material is only one atom thick, continuous-medium elasticity can be applied as long as the deformations vary slowly on the atomic scale and provided suitable parameters are used. The present paper aims to be a critical review on this topic that does not assume a specific pre-knowledge of graphene physics. The basis for the paper is the classical Kirchhoff-Love plate theory. It demands a few parameters that can be addressed from many points of view and fitted to independent experimental data. The parameters can also be estimated by electronic structure calculations. Although coming from diverse backgrounds, most of the available data provide a rather coherent picture that gives a good degree of confidence in the classical description of graphene elasticity. The theory can than be used to estimate, e.g., the buckling limit of graphene bound to a substrate. It can also predict the size above which a scrolled graphene sheet will never spontaneously unroll in free space.

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“…36 Moreover, nuclear quantum effects in graphene have been studied earlier by using a combination of density-functional theory and a quasi-harmonic approximation for the vibrational modes. 37,38 In this paper, the path-integral molecular dynamics (PIMD) method is used to investigate the influence of nuclear quantum dynamics on structural and thermodynamic properties of graphene at temperatures up to 2000 K. We consider simulation cells of different sizes, since finite-size effects are expected to be very important for some equilibrium variables, in particular the projected area of the graphene layer on the plane defined by the simulation box, and the atomic delocalization (classical and quantum) in the out-of-plane direction. 31,39 Lowtemperature values of these quantities are analyzed in terms of the third law of thermodynamics, which has to be fulfilled by the results of the quantum simulations as T → 0.…”

Section: Introductionmentioning

confidence: 99%

Quantum effects in graphene monolayers: Path-integral simulations

Herrero

Ramı́rez

2016

The Journal of Chemical Physics

113

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Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finitetemperature properties were analyzed in the range from 12 to 2000 K, by using the LCBOPII effective potential. To assess the magnitude of quantum effects in structural and thermodynamic properties of graphene, classical molecular dynamics simulations have been also performed. Particular emphasis has been laid on the atomic vibrations along the out-of-plane direction. Even though quantum effects are present in these vibrational modes, we show that at any finite temperature classical-like motion dominates over quantum delocalization, provided that the system size is large enough. Vibrational modes display an appreciable anharmonicity, as derived from a comparison between kinetic and potential energy of the carbon atoms. Nuclear quantum effects are found to be appreciable in the interatomic distance and layer area at finite temperatures. The thermal expansion coefficient resulting from PIMD simulations vanishes in the zero-temperature limit, in agreement with the third law of thermodynamics.

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Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Cited by 103 publications

References 59 publications

Graphene–polymer coating for the realization of strain sensors

Graphene–polymer coating for the realization of strain sensors

Elastic Properties and Stability of Physisorbed Graphene

Quantum effects in graphene monolayers: Path-integral simulations

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