Crack propagation in graphene

Budarapu, Pattabhi R.; Javvaji, Brahmanandam; Sutrakar, Vijay Kumar; Mahapatra, D. Roy; Zi, Goangseup; Rabczuk, Timon

doi:10.1063/1.4928316

Cited by 74 publications

(24 citation statements)

References 49 publications

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“…1(a). The atom to atom interactions of carbon in Graphene are modeled based on the Tersoff potential [49], which has been successfully applied to predict mechanical properties of Graphene [9,52,50,10,68]. Variation of the fracture strength with the cut-off distance (r c ) at 0 K is plotted in Fig.…”

Section: Modelling and Simulationsmentioning

confidence: 99%

“…The equations of motion and the time integration is carried out based on the Verlet algorithm [48]. The effect of numerical stability has been investigated in [10]. Budarapu et al [10] have reported that 1.0 fs is sufficient to study the mechanical behavior of Graphene up to yielding.…”

Section: Modelling and Simulationsmentioning

confidence: 99%

“…The effect of numerical stability has been investigated in [10]. Budarapu et al [10] have reported that 1.0 fs is sufficient to study the mechanical behavior of Graphene up to yielding. However, a much smaller time step is required to predict the crack growth more accurately.…”

Section: Modelling and Simulationsmentioning

confidence: 99%

“…They also studied the effect of crack orientation in the arm-chair and zig-zag Graphene, retaining the same loading directions. Budarapu et al [10] have studied the crack initiation and growth mechanisms in Graphene based on MD simulations. They studied the influence of the time step and the temperature on the post yielding behavior of Graphene based on a systematic study of the bond stretching and bond reorientation phenomena.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

Javvaji

Budarapu

Sutrakar

et al. 2016

Computational Materials Science

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a b s t r a c tIn this paper, the combined effect of domain size, lattice orientation and crack length on the mechanical properties of Graphene, namely the yield strength and strain, are studied extensively based on molecular dynamics simulations. Numerical predictions are compared with the continuum-based laws of size effect and multifractal scaling. The yield strength is found to vary with the specimen size as %L À1/3 , which is in agreement with the multifractal scaling law, and with the inverse square of the initial crack length as % a À1=2 0 , according to the Griffith's energy criterion for fracture.

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Section: Modelling and Simulationsmentioning

confidence: 99%

Section: Modelling and Simulationsmentioning

confidence: 99%

Section: Modelling and Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

Javvaji

Budarapu

Sutrakar

et al. 2016

Computational Materials Science

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“…Computational methods have been very helpful for bridging the scales from atoms to microstructures and for predicting structure-property relationships [6]. For graphene, several atomistic studies -mostly based on classical molecular dynamics (MD) simulations -of crack propagation have been performed to extract elastic properties and fracture toughness [7,8,9,10,11,12,13,14]. Only recently, the latter was measured using in situ tensile testing of suspended graphene [15].…”

Section: Introductionmentioning

confidence: 99%

Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene

Hansen-Dörr

Wilkens

Dianat

et al. 2019

Computational Materials Science

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In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy contributions during the crack evolution. The elastic properties are then applied in phase-field continuum simulations which are based on the Griffith energy criterion for fracture. In particular, the influence of point defects on elastic properties and the fracture toughness are investigated. For the latter, we obtain values consistent with recent experimental findings. Further, we discuss alternative definitions of an effective fracture toughness, which accounts for the conditions of crack propagation and establishes a link between dynamic, discrete and continuous, quasi-static fracture processes on MD level and continuum level, respectively. It is demonstrated that the combination of MD and phase-field simulations is a well-founded approach to identify defect-dependent material parameters.

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Establishing Epitaxial Connectedness in Multi‐Stacking: The Survival of Thru‐Holes in Thru‐Hole Epitaxy

Lee,

Choi

et al. 2023

Adv Eng Mater

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Thru‐hole epitaxy has recently been reported to be able to grow readily detachable domains crystallographically aligned with the underlying substrate over 2D mask material transferred onto a substrate. [Jang et al., Adv. Mater. Interfaces 2023, 10, 2201406] While the experimental demonstration of thru‐hole epitaxy of GaN over multiple stacks of h‐BN was evident, the detailed mechanism of how small holes in each stack of h‐BN survived as thru‐holes during multiple stacking of h‐BN was not intuitively clear. Here, Monte Carlo simulations is used to investigate the conditions under which holes in each stack of 2D mask layers can survive as thru‐holes during multiple stacking. If holes are highly anisotropic in shape by connecting smaller holes in a particular direction, thru‐holes can be maintained with a high survival rate per stack, establishing more epitaxial connectedness. Our work verifies and supports that thru‐hole epitaxy is attributed to the epitaxial connectedness established by thru‐holes surviving even through multiple stacks.

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Crack propagation in graphene

Cited by 74 publications

References 49 publications

Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws

Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene

Establishing Epitaxial Connectedness in Multi‐Stacking: The Survival of Thru‐Holes in Thru‐Hole Epitaxy

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