Molecular dynamics simulations on deformation and fracture of bi-layer graphene with different stacking pattern under tension

Jiao, Menggai; Wang, Lei; Wang, C.Y.; Zhang, Q.; Ye, S.Y.; Wang, F.Y.

doi:10.1016/j.physleta.2015.11.018

Cited by 10 publications

(6 citation statements)

References 33 publications

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“…These bonds are the first to break, and the PG is completely fractured at 480 fs (simulation time). Other results from MD simulations in the literature, concerning carbon-based 2D materials with long-range crystalline order, have shown that different fracture process might be obtained when the stretching is applied to distinct directions [24][25][26][27]. Since MAC is an amorphous material without long-range periodicity, we expect no impact of the stretching direction on its fracture mechanisms.…”

Section: Resultsmentioning

confidence: 78%

On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon

Felix,

Tromer,

Junior

et al. 2020

Preprint

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Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed. MAC proved to be surprisingly stable and highly fracture resistant. Its electronic properties are similar to boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fullyatomistic reactive molecular dynamics simulations. For comparison purposes the results are contrasted against pristine graphene (PG) models of similar dimensions. Our results show that MAC and PG exhibit distinct mechanical behavior and fracture dynamics patterns. While PG after a critical strain threshold goes directly from elastic to brittle regimes, MAC shows different elastic stages between these two regimes. Remarkably, MAC is thermally stable up to 3600 K, which is close to the PG melting point. These exceptional physical properties make MAC-based materials promising candidates for new technologies, such as flexible electronics.

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Section: Resultsmentioning

confidence: 78%

On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon

Felix,

Tromer,

Junior

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…These bonds are the first to break, and PG is completely fractured at 480 fs (simulation time). Other results from MD simulations in the literature, concerning carbon-based 2D materials with a long-range crystalline order, have shown that different fracture processes might be obtained when the stretching is applied to distinct directions. − Since MAC is an amorphous material without long-range periodicity, we expect no impact of the stretching direction on its fracture mechanisms. For MAC, the high-stress values are accumulated at localized regions, causing a fracture to occur on just some regions of the structure and allowing structural reconstructions, resulting in the MAC complete structural failure at a later stage (1160 fs) than PG.…”

Section: Resultsmentioning

confidence: 90%

On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon

et al. 2020

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Recently, the first synthesis of a freestanding monolayer amorphous carbon (MAC) was reported. MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings. MAC is structurally very stable and highly fracture resistant. Its electronic properties are similar to those of boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fully atomistic reactive molecular dynamics simulations. For comparison purposes, the results are contrasted against pristine graphene (PG) models of similar dimensions. Our results show that MAC and PG exhibit distinct mechanical behavior and fracture dynamics patterns. While PG, after a critical strain threshold, goes directly from elastic to brittle regimes, MAC shows different elastic stages between these two regimes. MAC is thermally stable up to 5368 K, which is close to the melting point of PG (5643 K). These exceptional physical properties make MAC-based materials promising candidates for new technologies, such as flexible electronics.

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“…After equilibrium, the pressure in zigzag direction is controlled to 0, and graphene is stretched along the armchair direction at a fixed strain rate of 0.00002 fs –1 . The thickness of BG is assumed to be 6.80 Å. − The engineering strain stress curve under uniaxial tensile load can provide elastic modulus E and ultimate strength σ.…”

Section: Model Potentials and Simulation Parametersmentioning

confidence: 99%

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation

2021

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Bilayer graphene (BG) may achieve better optoelectronic and sensing applications after modification due to its direct induced band gap and better plasma processing stability. Defect engineering based on oxygen plasma treatment has been proved to be an effective method to achieve the modification of graphene. Understanding the formation and evolution of graphene defects, which cannot be observed directly by the experiment, can help achieve more precise and controllable modification of graphene. Here, we investigate the effect of oxygen plasma treatment on the structure and mechanical properties of BG by molecular dynamics simulations. We report two mechanisms of BG destruction by oxygen plasma: direct sputtering and cascade sputtering. When the defects are mainly sp3 defects, we report that the elastic modulus is strongly related to oxygen density, and it decreases by only about 16% at low oxygen density (3.92 × 1021 atoms·cm–3). In contrast, the mechanical properties of BG decrease more significantly when vacancy defects are predominant. Based on the formation and evolution of sp3 defects and vacancy defects, we establish the relationship between defect types and the mechanical properties of BG. This study makes it possible to precisely control the graphene structure for optoelectronic and sensing applications.

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Molecular dynamics simulations on deformation and fracture of bi-layer graphene with different stacking pattern under tension

Cited by 10 publications

References 33 publications

On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon

On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon

On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation

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