Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Bucholz, Eric W.; Sinnott, Susan B.

doi:10.1063/1.4769739

Cited by 43 publications

(25 citation statements)

References 28 publications

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“…Ding et al found that the thermal conductivity of SLMoS2 can be effectively tuned by introducing even a small amount of lattice defects, and can be further tuned by mechanical strain [10]. As for MoS2NT, only a few researches focus on the mechanical properties [11].…”

Section: Introductionmentioning

confidence: 99%

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Han

et al. 2019

International Journal of Heat and Mass Transfer

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Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal conductivity of SLMoS2 has been widely investigated recently, less studies focus on molybdenum disulfide nanotube (MoS2NT). Here, the comprehensive temperature, size and strain effect on thermal conductivity of MoS2NT are investigated. A chiralitydependent strain effect is identified in thermal conductivity of zigzag nanotube, in which the phonon group velocity can be significantly reduced by strain. Besides, results show that thermal conductivity has a ~T -1 and a ~L β relation with temperature from 200 to 400 K and length from 10 to 320 nm, respectively. This work not only provides feasible strategies to modulate the thermal conductivity of MoS2NT, but also offers useful insights into the fundamental mechanisms that govern the thermal conductivity, which can be used for the thermal management of low dimensional materials in optical, electronic and thermoelectrical devices.

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Section: Introductionmentioning

confidence: 99%

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Han

et al. 2019

International Journal of Heat and Mass Transfer

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“…A. Elastic approximation model Surface wrinkling has been observed for many multiwalled nanotubes made of carbon 35,[44][45][46][47][48] , boron nitride [49][50][51] , and inorganic materials 52,53 . In those nanomaterials, interaction between adjacent monoatomic lay- ers originates from intermolecular van der Waals (vdW) forces and is thus weak compared with strong chemical bonding 12 .…”

Section: Methods Of Analysismentioning

confidence: 99%

Scaling law for the onset of the surface wrinkling of multilayer tubes

Sato

Ishigami

Kato

et al. 2020

Preprint

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Surface wrinkling is an instability mode that is often observed in a wide variety of multilayer tubes under bending deformation. When the degree of applied bending exceeds a critical value, wrinkles appear at the intrados of the tube and release a large amount of in-plane strain energy stored by bending deformation. In the present work, we propose a simple theoretical model for evaluating the critical curvature and critical bending moment for the occurrence of wrinkling in multilayer tubes and apply the model to carbon nanotubes in a case study. Results indicate an inverse proportional relationship between the two critical properties, which holds true regardless of the number of layers and the size of the hollow core.

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“…Although such single layer nano materials have been investigated using ab initio calculations [12][13][14], molecular dynamics (MD) [15][16][17] and molecular mechanics [18]. There is a limited literature available on the multi layer nano hetero-structures.…”

Section: Introductionmentioning

confidence: 99%

Size-dependent dynamic characteristics of graphene based multi-layer nano hetero-structures

et al. 2020

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Carbon-based nano hetero-structures are currently receiving increasing attention. In this paper, the vibration characteristics of graphene-hexagonal boron nitride (hBN) and graphenemolybdenum disulfide (MoS 2 ) are presented using atomistic finite element approach. Various possible scenarios, namely different geometrical configurations (armchair and zigzag), boundary conditions and aspect ratio are considered in the present study. The dynamic characteristics of nano hetero-structures studied have shown dependence on aspect ratio and the boundary conditions. Young's modulus (E) of the individual nanosheets significantly influences the vibrational behaviour of nano hetero-structures. Therefore, the values of E have also been predicted for individual sheets using atomistic simulations and correlated against the data in the literature.The natural frequencies of graphene-hBN nano hetero-structures predicted in the current work have been correlated against the molecular dynamics based studies available in the literature.The unique vibrational properties and large stiffness of nano hetero-structures identified in the present work make them a suitable candidate for manufacturing nanosensors, electromechanical resonators, and also will aid the nanomaterials research community to design various other nanodevices.

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Mechanical behavior of MoS2 nanotubes under compression, tension, and torsion from molecular dynamics simulations

Cited by 43 publications

References 28 publications

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Scaling law for the onset of the surface wrinkling of multilayer tubes

Size-dependent dynamic characteristics of graphene based multi-layer nano hetero-structures

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