Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations

Bagri, Akbar; Kim, Sang-Pil; Ruoff, Rodney S.; Shenoy, Vivek B.

doi:10.1021/nl202118d

Cited by 320 publications

(283 citation statements)

References 50 publications

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“…In non-equilibrium MD simulations, Bagri et al [276] found a jump in temperature at tilt GBs when a constant heat flux was applied, and they calculated the boundary conductance by relating the jump in temperature to the heat flux. The boundary conductance decreased with increasing misorientation angles of GBs, as large misorientation angles corresponded to higher density of dislocations.…”

Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

436

167

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Monolayer graphene exhibits extraordinary properties owing to the unique, regular arrangement of atoms in it. However, graphene is usually modified for specific applications, which introduces disorder. This article presents details of graphene structure, including sp2 hybridization, critical parameters of the unit cell, formation of σ and π bonds, electronic band structure, edge orientations, and the number and stacking order of graphene layers. We also discuss topics related to the creation and configuration of disorders in graphene, such as corrugations, topological defects, vacancies, adatoms and sp3-defects. The effects of these disorders on the electrical, thermal, chemical and mechanical properties of graphene are analyzed subsequently. Finally, we review previous work on the modulation of structural defects in graphene for specific applications.

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Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

436

167

View full text Add to dashboard Cite

show abstract

“…Importantly, the failure of graphene can be considered as brittle, since dislocations are completely immobile at normal conditions 135,136 . In addition to mechanical properties, it is also interesting to consider whether and how GBs may affect or even be used to engineer phonon (thermal) transport 137,138 . This remains a largely unexplored topic, calling for much further study, especially experiments.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Polycrystalline graphene and other two-dimensional materials

2014

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Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are necessary for industrial applications, are typically polycrystalline, that is, composed of single-crystalline grains of varying orientation joined by grain boundaries. Here, we present a review of the large body of research reported in the past few years on polycrystalline graphene. We discuss its growth and formation, the microscopic structure of grain boundaries and their relations to other types of topological defects such as dislocations. The review further covers electronic transport, optical and mechanical properties pertaining to the characterizations of grain boundaries, and applications of polycrystalline graphene. We also discuss research, still in its infancy, performed on other 2D materials such as transition metal dichalcogenides, and offer perspectives for future directions of research.Comment: review article; part of focus issue "Graphene applications

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“…Crystalline interfaces, more commonly called grain boundaries (GBs), are excellent examples of disordered atomic structures that exert significant influence on a variety of material properties including strength, ductility, corrosion resistance, crack resistance, and conductivity. [1][2][3][4][5][6][7][8][9] They have macroscopic, crystallographic degrees of freedom that constrain the configuration between the two adjoining crystals. 10,11 GBs also have microscopic degrees of freedom that define the atomic structure of the GB.…”

Section: Introductionmentioning

confidence: 99%

Discovering the building blocks of atomic systems using machine learning: application to grain boundaries

Rosenbrock¹,

Homer²,

Csänyi³

et al. 2017

npj Comput Mater

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Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large data set in the first place. Here we present a description of atomic systems that generates machine learning representations with a direct path to physical interpretation. As an example, we demonstrate its usefulness as a universal descriptor of grain boundary systems. Grain boundaries in crystalline materials are a quintessential example of a complex, high-dimensional system with broad impact on many physical properties including strength, ductility, corrosion resistance, crack resistance, and conductivity. In addition to modeling such properties, the method also provides insight into the physical "building blocks" that influence them. This opens the way to discover the underlying physics behind behaviors by understanding which building blocks map to particular properties. Once the structures are understood, they can then be optimized for desirable behaviors.

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Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations

Cited by 320 publications

References 50 publications

Structure of graphene and its disorders: a review

Structure of graphene and its disorders: a review

Polycrystalline graphene and other two-dimensional materials

Discovering the building blocks of atomic systems using machine learning: application to grain boundaries

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