Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations

Kim, Jong-Chol; Wi, Ju-Hyok; Ri, Nam-Chol; Ri, Su-Il

doi:10.1016/j.ssc.2021.114249

Cited by 9 publications

(5 citation statements)

References 43 publications

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“…Periodic boundary conditions were applied along the X-, Y-, and Z-axes. All the simulations were conducted using the LAMMPS package with the AIREBO [31] interatomic potential for the description of the interaction between carbon atoms, which include both covalent bonds in the basal plane of the graphene flake and van der Waals interactions between GF [22][23][24][32][33][34]. A time-step of 0.2 fs is used.…”

Section: Simulation Detailsmentioning

confidence: 99%

Effect of the Structure Morphology on the Mechanical Properties of Crumpled Graphene Fiber

Baimova

Polyakova

Shcherbinin

2021

Fibers

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Crumpled graphene fiber is a promising structure to be a graphene precursor to enhance the production and mechanical properties of various carbon fibers. The primary goal of the present work is to study the crumpled graphene of different morphologies using molecular dynamics simulations to find the effect of the structural peculiarities on the mechanical properties, such as the tensile strength, elastic modulus, and deformation characteristics. Mono- and poly-disperse structures are considered under uniaxial tension along two different axes. As it is found, both structures are isotropic and stress–strain curves for tension along different directions are very similar. Young’s modulus of crumpled graphene is close, about 50 and 80 GPa; however, the strength of the polydisperse structure is bigger at the elastic regime. While a monodisperse structure can in-elastically deform until high tensile strength of 90 GPa, structure analysis showed that polydisperse crumpled graphene fiber pores appeared two times faster than the monodisperse ones.

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Section: Simulation Detailsmentioning

confidence: 99%

Effect of the Structure Morphology on the Mechanical Properties of Crumpled Graphene Fiber

Baimova

Polyakova

Shcherbinin

2021

Fibers

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“…For example, molecular dynamics (MD) is the method that allows for describing the motion of atoms or particles using the method of classical mechanics, both to represent the valence and van der Waals forces and to consider systems with many thousands of atoms in nanosecond time intervals. In carbon nanoscience, MD was successfully used for the investigation of secondary structures [ 53 ], thermal conductivity [ 53 , 54 , 55 ], deformation behavior and mechanical properties [ 55 , 56 , 57 ], etc. The development of the reactive interatomic potentials for carbon [ 58 , 59 , 60 , 61 , 62 , 63 ] adopted molecular dynamics (MD) as one of the most used tools for numerical calculations in this field.…”

Section: Introductionmentioning

confidence: 99%

An Overview of Mechanical Properties of Diamond-like Phases under Tension

Baimova

2024

Nanomaterials

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Diamond-like phases are materials with crystal lattices very similar to diamond. Recent results suggest that diamond-like phases are superhard and superstrong materials that can be used for tribological applications or as protective coatings. In this work, 14 stable diamond-like phases based on fullerenes, carbon nanotubes, and graphene layers are studied via molecular dynamics simulation. The compliance constants, Young’s modulus, and Poisson’s ratio were calculated. Deformation behavior under tension is analyzed based on two deformation modes—bond rotation and bond elongation. The results show that some of the considered phases possess very high Young’s modulus (E≥1) TPa, even higher than that of diamond. Both Young’s modulus and Poisson’s ratio exhibit mechanical anisotropy. Half of the studied phases are partial auxetics possessing negative Poisson’s ratio with a minimum value of −0.8. The obtained critical values of applied tensile strain confirmed that diamond-like phases are high-strength structures with a promising application prospect. Interestingly, the critical limit is not a fracture but a phase transformation to the short-ordered crystal lattice. Overall, our results suggest that diamond-like phases have extraordinary mechanical properties, making them good materials for protective coatings.

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“…Molecular dynamic (MD) simulation is one of the main numerical methods for studying the properties of 2D materials, such as graphene. In recent years, there has been a dramatic increase in MD simulations to explore the unique thermal properties of SLG [24][25][26][27][28][29]. References [30,31] provide an extensive review of the latest developments in MD simulation concerning the remarkable thermal properties of graphene.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene

Mohammadi,

Ghaderi,

Hajian

2023

Materials

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Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. This study employs non-equilibrium molecular dynamics to investigate the thermal conductivity of bilayer graphene (BLG) sheets, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m·K and 124 W/m·K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. BLG with zigzag edges consistently exhibits 30–40% higher thermal conductivity than BLG with armchair edges. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm × 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K.

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Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations

Cited by 9 publications

References 43 publications

Effect of the Structure Morphology on the Mechanical Properties of Crumpled Graphene Fiber

Effect of the Structure Morphology on the Mechanical Properties of Crumpled Graphene Fiber

An Overview of Mechanical Properties of Diamond-like Phases under Tension

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene

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