Elastic properties of single-layered graphene sheet

Sakhaee‐Pour, A.

doi:10.1016/j.ssc.2008.09.050

Cited by 231 publications

(126 citation statements)

References 23 publications

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“…On the other hand, the fracture stress and fracture strain for the AC graphene sheets decrease by 15.4 and 16.3%, respectively. This size dependency of fracture properties is in good agreement with Ni et al [14] (TersoffBrenner) and Sakhaee-Pour [35] (finite-element modelling).…”

Section: Sheet Size Dependencesupporting

confidence: 90%

Mechanical properties of pristine and nanoporous graphene

Anastasi

Ritos

Cassar

et al. 2016

Molecular Simulation

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We present molecular dynamics simulations of monolayer graphene under uniaxial tensile loading. The Morse, bending angle, torsion and Lennard-Jones potential functions are adopted within the mdFOAM library in the OpenFOAM software, to describe the molecular interactions in graphene. A well-validated graphene model using these set of potentials is not yet available. In this work, we investigate the accuracy of the mechanical properties of graphene when derived using these simpler potentials, compared to the more commonly used complex potentials such as the Tersoff-Brenner and AIREBO potentials. The computational speed up of our approach, which scales O(1.5N), where N is the number of carbon atoms, enabled us to vary a larger number of system parameters, including graphene sheet orientation, size, temperature and concentration of nanopores. The resultant effect on the elastic modulus, fracture stress and fracture strain is investigated. Our simulations show that graphene is anisotropic, and its mechanical properties are dependant on the sheet size. An increase in system temperature results in a significant reduction in the fracture stress and strain. Simulations of nanoporous graphene were created by distributing vacancy defects, both randomly and uniformly, across the lattice. We find that the fracture stress decreases substantially with increasing defect density. The elastic modulus was found to be constant up to around 5% vacancy defects, and decreases for higher defect densities. ARTICLE HISTORY

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Section: Sheet Size Dependencesupporting

confidence: 90%

Mechanical properties of pristine and nanoporous graphene

Anastasi

Ritos

Cassar

et al. 2016

Molecular Simulation

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“…The atomic simulations of graphene are mainly based on the classical molecular dynamics (MD) with empirical interatomic potentials [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33], the semi-empirical methods (tight-biding) [14,34] and the first-principle quantum mechanics (QM) calculations [35][36][37][38][39][40][41][42].…”

Section: Current Status Of Theoretical and Numerical Studymentioning

confidence: 99%

“…With developing the better force field and numerical algorithms (e.g., COMPASS force field [44]), the MD simulations have played a very important role in investigating the mechanical behavior of graphene, including in-plane tension [14][15][16][17][18][19][20]45], compression [27], vibration [26] and indentation/free standing indentation [46] as well as out-of-plane bending [29]. Because the elastic modulus of graphene is not sensitive to temperature [15], the molecular mechanics (MM) simulations have been used to study the mechanical behavior of graphene [21][22][23][24][25].…”

Section: Current Status Of Theoretical and Numerical Studymentioning

confidence: 99%

Atomistic Studies of Mechanical Properties of Graphene

Cao

2014

Polymers

172

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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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“…[1][2][3][4][5][6][7][8][9][10] In these models, the C-C bonds are usually considered as typical elements of structural mechanics, e.g. rods, beams and springs.…”

Section: Introductionmentioning

confidence: 99%

Theoretical consideration of a microcontinuum model of graphene

et al. 2016

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A microcontinuum model of graphene is proposed based on micromorphic theory, in which the planar Bravais cell of graphene crystal is taken as the basal element of finite size. Governing equations including the macro-displacements and the micro-deformations of the basal element are modified and derived in global coordinates. Since independent freedom degrees of the basal element are closely related to the modes of phonon dispersions, the secular equations in micromorphic form are obtained by substituting the assumed harmonic wave equations into the governing equations, and simplified further according to the properties of phonon dispersion relations of two-dimensional (2D) crystals. Thus, the constitutive equations of the microcontinuum model are confirmed, in which the constitutive constants are determined by fitting the data of experimental and theoretical phonon dispersion relations in literature respectively. By employing the 2D microcontinuum model, we obtained sound velocities, Rayleigh velocity and elastic moduli of graphene, which show good agreements with available experimental or theoretical values, indicating that the current model would be another efficient and reliable methodology to study the mechanical behaviors of graphene.

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Elastic properties of single-layered graphene sheet

Cited by 231 publications

References 23 publications

Mechanical properties of pristine and nanoporous graphene

Mechanical properties of pristine and nanoporous graphene

Atomistic Studies of Mechanical Properties of Graphene

Theoretical consideration of a microcontinuum model of graphene

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