Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension

Киселев, С. П.; Zhirov, E.V.

doi:10.1134/s1029959913020033

Cited by 12 publications

(5 citation statements)

References 13 publications

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“…Furthermore, there are few papers available which describe the deformation mechanisms and dislocation activities of graphene film during the nanoindentation processes in detail. These investigations are concentrated on tension deformation [ 25 - 28 ] and shear deformation [ 29 ]. Almost all of the available literatures on dislocation activities in graphene focus on theoretical studies and numerical simulations, including density functional theory (DFT) [ 26 ], tight-binding molecular dynamics (TBMD) [ 30 ], ab initio total energy calculation [ 30 ], and quantum mechanical computations [ 31 ].…”

Section: Introductionmentioning

confidence: 99%

Nanoindentation experiments for single-layer rectangular graphene films: a molecular dynamics study

Wang

Min

et al. 2014

Nanoscale Res Lett

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A molecular dynamics study on nanoindentation experiments is carried out for some single-layer rectangular graphene films with four edges clamped. Typical load–displacement curves are obtained, and the effects of various factors including indenter radii, loading speeds, and aspect ratios of the graphene film on the simulation results are discussed. A formula describing the relationship between the load and indentation depth is obtained according to the molecular dynamics simulation results. Young’s modulus and the strength of the single-layer graphene film are measured as about 1.0 TPa and 200 GPa, respectively. It is found that the graphene film ruptured in the central point at a critical indentation depth. The deformation mechanisms and dislocation activities are discussed in detail during the loading-unloading-reloading process. It is observed from the simulation results that once the loading speed is larger than the critical loading speed, the maximum force exerted on the graphene film increases and the critical indentation depth decreases with the increase of the loading speed.

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Section: Introductionmentioning

confidence: 99%

Nanoindentation experiments for single-layer rectangular graphene films: a molecular dynamics study

Wang

Min

et al. 2014

Nanoscale Res Lett

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“…The overestimation of failure stress can be avoided by using an interatomic potential with a modified cutoff function for the potential. 54,55 In this paper, the original Tersoff parameters were used to deduce the CG potential parameters, and the strain hardening phenomenon is neglected temporarily. Bending tests were also performed on the graphene sheets.…”

Section: Resultsmentioning

confidence: 99%

“…It should be noted that both the Tersoff potential and TersoffCG potential may yield unphysical strain hardening phenomenon. The overestimation of failure stress can be avoided by using an interatomic potential with a modified cutoff function for the potential. , In this paper, the original Tersoff parameters were used to deduce the CG potential parameters, and the strain hardening phenomenon is neglected temporarily.…”

Section: Resultsmentioning

confidence: 99%

New Coarse-Grained Model and Its Implementation in Simulations of Graphene Assemblies

Shang

Yang

Liu

2017

J. Chem. Theory Comput.

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Graphene is a one-atom thick layer of carbon atoms arranged in a hexagonal pattern, which makes it the strongest material in the world. The Tersoff potential is a suitable potential for simulating the mechanical behavior of the complex covalently bonded system of graphene. In this paper, we describe a new coarse-grained (CG) potential, TersoffCG, which is based on the function form of the Tersoff potential. The TersoffCG applies to a CG model of graphene that uses the same hexagonal pattern as the atomistic model. The parameters of the TersoffCG potential are determined using structural feature and potential-energy fitting between the CG model and the atomic model. The modeling process of graphene is highly simplified using the present CG model as it avoids the necessity to define bonds/angles/dihedrals connectivity. What is more, the present CG model provides a new perspective of coarse-graining scheme for crystal structures of nanomaterials. The structural changes and mechanical properties of multilayer graphene were calculated using the new potential. Furthermore, a CG model of a graphene aerogel was built in a specific form of assembly. The chemical bonding in the joints of graphene-aerogel forms automatically during the energy relaxation process. The compressive and recover test of the graphene aerogel was reproduced to study its high elasticity. Our computational examples show that the TersoffCG potential can be used for simulations of graphene and its assemblies, which have many applications in areas of environmental protection, aerospace engineering, and others.

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“…Reddy et al [37] showed that edge effect strongly influences the elastic properties of graphene with smaller width and becomes negligible for wider ones. The edge effect on fracture strength of defect-free graphene was also found by Kiselev and Wang et al [38,39]. Besides, they also found temperature rise and defects such as Stone-Wales defects and vacancies can cause strength loss and the fracture site of defective graphene initiating from defects.…”

Section: Introductionmentioning

confidence: 52%

Investigation on fracture of pre-cracked single-layer graphene sheets

Liu

Bie

Wang

et al. 2019

Computational Materials Science

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Peridynamics (PD) is employed to model the fracture of pre-cracked graphene sheets under mode-I loading condition to show its application at nanoscale. Then the related mechanisms at atomic scale are revealed by using molecular dynamics (MD) simulation, with which the mechanical properties and fracture mechanisms of full atomistic pre-cracked single-layer graphene sheets (SLGSs) with different types of crack tip micro-structures are investigated. The results such as the fracture forms obtained from the PD and MD simulations show good consistency. The MD results show that different crack tip structures have distinct effect on the mechanical properties of graphene sheets. The pre-cracked SLGSs with ω-type crack tip show higher fracture strength and strain than the ones with u-type crack tip. For the pre-cracked SLGSs with u-type crack tip, the fracture strength and strain of the armchair sheet are higher than the zigzag one. However, there are almost no differences for the armchair and zigzag sheets with ω-type crack tip. Due to the difference between armchair and zigzag structures, carbon polygon ring can form in armchair sheets and its formation is related to the crack tip structures and the crack width. In addition, the crack propagation can be characterized by the local stress state, which for crack initiation is different from steady crack propagation.

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Molecular dynamics simulation of deformation and fracture of graphene under uniaxial tension

Cited by 12 publications

References 13 publications

Nanoindentation experiments for single-layer rectangular graphene films: a molecular dynamics study

Nanoindentation experiments for single-layer rectangular graphene films: a molecular dynamics study

New Coarse-Grained Model and Its Implementation in Simulations of Graphene Assemblies

Investigation on fracture of pre-cracked single-layer graphene sheets

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