Mechanical behaviors of MoS nanowires under tension from molecular dynamics simulations

Ying, Penghua; Zhang, Jin; Zhou, Jianli; Liang, Qixin; Zhong, Zheng

doi:10.1016/j.commatsci.2020.109691

Cited by 8 publications

(9 citation statements)

References 42 publications

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“…However, MD simulation has shown its ability to measure the mechanical properties of CNTs and NWs by applying a tensile load to figure out the stress-strain relation, or even calculate it by employing continuum mechanics theory or molecular mechanics method [124]. Recently, the mechanical behaviour of MoS nanowires has been reported by employing MD simulation [125], showing the opportunity to use MD simulation to study the broader mechanical behaviour for various materials.…”

Section: Mechanical Strength and Weld Strengthmentioning

confidence: 99%

A Review on Molecular Dynamics Simulation of Joining Carbon-Nanotubes and Nanowires: Joining and Properties

Zaenudin¹,

Mohammed²,

Gamayel³

2022

IJIE

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Carbon-nanotubes (CNTs) and Nanowires (NWs), the two nanomaterials with outstanding properties, are the materials with which their behaviour and properties have long been drawing attention to researchers. However, the tiny nature of these two materials causes difficulties in describing and estimating their behaviour and properties, thus a numerical technique that considers the tiny nature of the materials like Molecular Dynamics (MD) simulation is a promising solution to this problem. Since the early utilization of MD simulation in the investigation of the behaviour of carbon-nanotubes and nanowires, it provides the researcher with an excellent description of how the two materials behave at atomic-scale and then estimate their properties. Recently, MD simulation of CNTs and NWs exhibit growth in the simulation size as with the growth of the computing capabilities. The size of the materials being simulated by MD simulation increased significantly in the recent year, thus giving possibility to achieve a better description of the behaviour and a more precise estimation of the properties. In this review, we provide an overview of the recent advances in the investigation of the joining processes and properties of carbon-nanotubes and nanowires at atomic-scale utilizing molecular dynamics simulation.

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Section: Mechanical Strength and Weld Strengthmentioning

confidence: 99%

A Review on Molecular Dynamics Simulation of Joining Carbon-Nanotubes and Nanowires: Joining and Properties

Zaenudin¹,

Mohammed²,

Gamayel³

2022

IJIE

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“…9 Such wires under tensile strain undergo a phase transformation is observed in the MoS NWs which results in tension-induced hardening in their tensile modulus . 10 Furthermore, topological states in one-dimensional MoS nanowires have been proposed . 11 For several nanoscale applications, the interaction of nanostructures with the environment is very important, since it provides information on their stability against degradation.…”

Section: Introductionmentioning

confidence: 99%

Stability of subnanometer MoS wires under realistic environment

Deus¹,

Souza²,

Rosa³

et al. 2022

Preprint

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“…In view of the above, there have been a number of efforts to characterize the elastic properties of TMD nanotubes, both experimentally 9,28-30 and theoretically 11,13,16,[31][32][33][34][35][36][37][38] . However, these studies are limited to only a few TMDs, and that too only for the case of axial tension/compression.…”

Section: Introductionmentioning

confidence: 99%

Torsional moduli of transition metal dichalcogenide nanotubes from first principles

Bhardwaj,

Sharma,

Suryanarayana

2021

Preprint

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We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT calculations to calculate the torsional moduli for the armchair and zigzag variants of these materials in the low-twist regime and at practically relevant diameters. We find that the torsional moduli follow the trend: MS 2 > MSe 2 > MTe 2 . In addition, the moduli display a power law dependence on diameter, with the scaling generally close to cubic, as predicted by the isotropic elastic continuum model. In particular, the shear moduli so computed are in good agreement with those predicted by the isotropic relation in terms of the Young's modulus and Poisson's ratio, both of which are also calculated using symmetry-adapted DFT. Finally, we develop a linear regression model for the torsional moduli of TMD nanotubes based on the nature/characteristics of the metal-chalcogen bond, and show that it is capable of making reasonably accurate predictions.

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Mechanical behaviors of MoS nanowires under tension from molecular dynamics simulations

Cited by 8 publications

References 42 publications

A Review on Molecular Dynamics Simulation of Joining Carbon-Nanotubes and Nanowires: Joining and Properties

A Review on Molecular Dynamics Simulation of Joining Carbon-Nanotubes and Nanowires: Joining and Properties

Stability of subnanometer MoS wires under realistic environment

Torsional moduli of transition metal dichalcogenide nanotubes from first principles

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