Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation

Eshkalak, Kasra Einalipour; Sadeghzadeh, Sadegh; Jalaly, Maisam

doi:10.1016/j.physe.2018.07.018

Cited by 31 publications

(8 citation statements)

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“…The existence of various defects during the fabrication and synthesis of nanomaterials is inevitable. Sometimes it is useful to impose some defects in a two-dimensional structure to enhance some electronic properties. − For example, a study on graphene–boron nitride hybrid structure reported that by removing the carbon atom at the interface and applying mechanical pressure to the structure the heterostructure behaves as a metal instead of an insulator . Therefore, discontinuities such as vacancies and cracks will inevitably occur near the graphene–C 3 N interface.…”

Section: Resultsmentioning

confidence: 99%

Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure

2020

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The transport properties of hybrid nanostructures formed by graphene and polyaniline (C3N) are investigated using molecular dynamics simulations. We systematically explored various possible atomic structures of the graphene/C3N interface (IF) and their effects on the interfacial thermal resistance (ITR). Our results initially showed that the zigzag interface yields a far better result than the armchair interface in the thermal transport phenomenon. The effects of temperature and structure length on the ITR were then studied. Our findings show that increasing the temperature from 100 to 600 K and the length from 20 to 120 nm decreases the ITR by 79.5% and 63%, respectively. By applying a 7% strain on the structure, ITR and heat flux increase and decrease by 56% and 15%, respectively, and the temperature jumps by 32%. As the number of defects in the interface increases, the ITR increases significantly. The phonon density of state (PDOS) of the graphene and C3N structures, as well as the atoms in both structures, have been analyzed to properly understand the heat transfer in the interface. Finally, using the von Mises stress formula, the stress distribution and concentration through the sheets and interface in the presence of mechanical strains and various defects are investigated. This work provides valuable information on the phonon behavior of heat transfer in the synthesis of two-dimensional hybrid graphene-based materials for use in nanoelectronic and thermoelectric devices.

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Section: Resultsmentioning

confidence: 99%

Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure

2020

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“…Graphene [1], which is a two dimensional (2D) monolayer with honeycomb form, has attracted many people from around the world due to excellent mechanical [2][3][4], high thermal conductivity [5][6][7][8], optical [9] and electronic properties [10]. Although graphene has amazing properties, there are some limitations in real application.…”

Section: Introductionmentioning

confidence: 99%

Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study

Kiani

Hasanzadeh

Yousefi

et al. 2021

Physica E: Low-dimensional Systems and Nanostructures

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“…Additionally, the possibility that the defect-induced mechanical degradation of graphene can be recovered by counterintuitively enlarging the defect has been shown . The influences of a defect in other trending 2D nanosheets such as hybrid graphene-boron nitride sheets have also been studied, spinning the tunability of mechanical properties to a broader class of 2D materials. , Nevertheless, the determination of mechanical properties of defective graphene such as strength and ductility directly based on defect properties remains challenging to date due to the indeterminacy of local stress concentrations and potential out-of-plane behavior when subjected to external loads. As is anticipated, a nonuniform stress field can potentially weaken the structure and lead to early failure, whereas predicting the degree of mechanical degradation directly based on defect information is a nontrivial task.…”

Section: Introductionmentioning

confidence: 99%

Stress Field Characteristics and Collective Mechanical Properties of Defective Graphene

Zheng

2020

J. Phys. Chem. C

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As defects play a pivotal role in the mechanical properties of graphene, much research has been underway to understand their specific effects. However, the determination of mechanical properties of defective graphene such as strength and ductility remains challenging, due to the indeterminacy of local stress distributions, potentially released out-of-plane behavior, and multidefect interactions that are involved when subject to external loads. To cast light on the above complexities, in this paper, stress field characteristics of defective graphene are studied via molecular dynamics simulations, which are shown to be strongly dependent on defect geometries. To detail this influence, defect geometries are decoupled into defect size and shape, where the former determines the area shielded from increasing stress and consequently produces low-stress regions, while the latter determines local stress concentration and governs stress distribution along the defect rim. Additionally, it is shown that the nonuniformity of the stress field can potentially release the out-of-plane degree of freedom and therefore induce spatial patterns. To understand the effects of multiple defects in graphene sheets, an analytical strategy of defect grouping is proposed. The obtained understanding of the defect-affected stress distribution is utilized to rationally optimize the collective mechanical properties of defective graphene sheets. We show that even though the mechanical properties of defective graphene sheets vary with different defect geometry, the proportionality of ultimate strength and failure strain is in general preserved. Finally, the relative significance of the system parameters is discussed. This paper systematically discusses the influence of defects on the stress field and collective mechanical properties of graphene, which solidifies the defect-engineering based tuning approach of the mechanics of graphene as well as other two-dimensional materials.

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Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation

Cited by 31 publications

References 43 publications

Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure

Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure

Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study

Stress Field Characteristics and Collective Mechanical Properties of Defective Graphene

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Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation

Cited by 31 publications

References 43 publications

Interfacial Thermal Resistance Mechanism for the Polyaniline (C3N)–Graphene Heterostructure

Interfacial Thermal Resistance Mechanism for the Polyaniline (C3N)–Graphene Heterostructure

Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study

Stress Field Characteristics and Collective Mechanical Properties of Defective Graphene

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Product

Resources

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Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure

Interfacial Thermal Resistance Mechanism for the Polyaniline (C₃N)–Graphene Heterostructure