Atomistic continuum modeling of graphene membranes

Larsson, Ragnar; Samadikhah, Kaveh

doi:10.1016/j.commatsci.2011.01.006

Cited by 19 publications

(13 citation statements)

References 17 publications

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“…But under large deformations the material response depends on the relative direction of loading and the chirality. Therefore, graphene can not be considered isotropic in general (Larsson and Samadikhah, 2011;Cao, 2014). The anisotropic response of graphene can be simulated with the structural tensor obtained from the symmetry groups of the lattice structure (Kumar and Parks, 2014).…”

Section: Introductionmentioning

confidence: 99%

A new shell formulation for graphene structures based on existing ab-initio data

Ghaffari

Duong

Sauer

2018

International Journal of Solids and Structures

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An existing hyperelastic membrane model for graphene calibrated from ab-initio data (Kumar and Parks, 2014) is adapted to curvilinear coordinates and extended to a rotation-free shell formulation based on isogeometric finite elements. Therefore, the membrane model is extended by a hyperelastic bending model that reflects the ab-inito data of Kudin et al. (2001). The proposed formulation can be implemented straight-forwardly into an existing finite element package, since it does not require the description of molecular interactions. It thus circumvents the use of interatomic potentials that tend to be less accurate than ab-initio data. The proposed shell formulation is verified and analyzed by a set of simple test cases. The results are in agreement to analytical solutions and satisfy the FE patch test. The performance of the shell formulation for graphene structures is illustrated by several numerical examples. The considered examples are indentation and peeling of graphene and torsion, bending and axial stretch of carbon nanotubes. Adhesive substrates are modeled by the Lennard-Jones potential and a coarse grained contact model. In principle, the proposed formulation can be extended to other 2D materials.

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Section: Introductionmentioning

confidence: 99%

A new shell formulation for graphene structures based on existing ab-initio data

Ghaffari

Duong

Sauer

2018

International Journal of Solids and Structures

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“…26,27 Atomistic continuum modeling of graphene membranes has been performed. 28 For a freely suspended graphene the corrugations reach up to 1 nm over a lateral scale of 10-25 nm, so that surface normal deviation is about ±5 • . 15 The corrugations of graphene can be considerably reduced by mica substrates.…”

Section: Introductionmentioning

confidence: 99%

“…7,10,14,18,[26][27][28] Our atomistic approach also enabled us to take into account the temperature effect on the strain-induced ripples.…”

Section: Introductionmentioning

confidence: 99%

Unidirectional ripples in strained graphene nanoribbons with clamped edges at zero and finite temperatures

et al. 2012

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Molecular dynamics simulations based on many-body interatomic potentials are conducted to investigate the formation of unidirectional ripples in zigzag and armchair graphene nanoribbons with clamped edges under in-plane uniform strain. The ripple formation is found to be a result of buckling under in-plane membrane forces having compressive and tensile principle components. This study demonstrates that the amplitude and orientation of the unidirectional ripples can be controlled by a change in the components of the applied strain. The ripple wavelength is practically independent of the applied strain but increases with the increasing nanoribbon width. In the study of the temperature effect on strain-induced ripples it was found that with increase in temperature the degree of fluctuation of ripples increases. Ripples with larger formation energy are less affected by thermal fluctuations.

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“…Elastic buckling of graphene under compressive loading has been investigated in the frame of molecular structural mechanics method 21, 22. Atomistic continuum modeling of graphene membranes has been performed 23. For a freely suspended graphene the corrugations reach up to 1 nm over the lateral scale of 10–25 nm, so that the surface normal deviation is about ±5° 9.…”

Section: Introductionmentioning

confidence: 99%

Strain‐induced ripples in graphene nanoribbons with clamped edges

Baimova

Dmitriev

Zhou

2012

Physica Status Solidi (b)

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Molecular dynamics is employed to study the mechanical behavior of graphene nanoribbons with clamped edges under in‐plane strain. Buckling of nanoribbons results in the appearance of periodic ripples whose orientation, wavelength, and amplitude can be controlled by varying strain components and nanoribbon width. This study shows a way of controlling physical properties of nanoribbons by introducing strain‐induced ripples. Example of ripples in strained graphene nanoribbon with clamped edges.

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Atomistic continuum modeling of graphene membranes

Cited by 19 publications

References 17 publications

A new shell formulation for graphene structures based on existing ab-initio data

A new shell formulation for graphene structures based on existing ab-initio data

Unidirectional ripples in strained graphene nanoribbons with clamped edges at zero and finite temperatures

Strain‐induced ripples in graphene nanoribbons with clamped edges

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