Effect of Stone–Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation

Sharma, Sumit; Chandra, Ram; Kumar, Pramod; Kumar, Navin

doi:10.1016/j.commatsci.2014.01.035

Cited by 53 publications

(17 citation statements)

References 14 publications

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“…Numerical simulation studies of the mechanical properties of carbon nanotubes (CNTs) [1][2][3][4][5][6][7][8][9][10][11] and nanocomposites reinforced with CNTs [12][13][14][15][16][17][18] have attracted significant attention from the research community. Due to the extraordinary properties of CNTs [19][20][21][22][23][24][25][26], such as high stiffness, high strength, high thermal conductivity and low weight, they have a significant number of potential applications.…”

Section: Introductionmentioning

confidence: 99%

Effect of Morphology and Structure of MWCNTs on Metal Matrix Nanocomposites

Carneiro

Simões

2020

Materials

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The effect of using different carbon nanotubes (CNTs) on the production of nanocomposites was evaluated in this work. The investigated CNTs were multi-walled carbon nanotubes (MWCNTs) with different morphologies and structures. The main objective was to relate the results reported by numerical simulation with the results obtained experimentally in order to validate these methodologies. A detailed characterization of CNTs was carried out to establish the different main characteristics, such as inner and outer diameters, defects, structure and the number of walls. Metal matrix nanocomposites were produced using the powder metallurgy route. The experimental results show that the morphology and structure of MWCNTs have a significant effect on the dispersion process for nanocomposite production. Straight CNTs with a larger diameter and with few defects allow for the production of nanocomposites with uniform dispersion and strong interface bonding, leading to a higher hardness value. In addition, the CNT introduction into a metal matrix induces a change in the deformation behavior that plays an important role in the strengthening mechanisms. Although some aspects are not considered in the molecular dynamic (MD) simulation, such as the CNT random orientation and CNT agglomeration, some comparative relationships can be performed in order to validate some methodologies. While the structure and morphology of the CNTs have a significant influence on the dispersion process, the influence of the diameter and the functionalization treatment on the properties of the nanocomposites is also identified. The experimental results show that the decrease in the diameter of the CNTs and the use of functionalized CNTs also contribute to the obtention of lower mechanical properties of the nanocomposites, as is pointed out in the results of MD carried out in nanocomposites.

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Section: Introductionmentioning

confidence: 99%

Effect of Morphology and Structure of MWCNTs on Metal Matrix Nanocomposites

Carneiro

Simões

2020

Materials

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“…The details of the mechanical properties calculation using MD could be found in another work by Sharma et al. 14 For studying the effect of temperature on the elastic moduli, the composite models were also subjected to different temperatures of 1 K, 100 K, and 300 K.…”

Section: Methodsmentioning

confidence: 99%

“…The effective elastic moduli could be calculated directly from the virial theorem given by Swenson 13 in which the expression of the stress tensor in a macroscopic system was given as the function of atomic coordinates and inter-atomic forces. The details of the mechanical properties calculation using MD could be found in another work by Sharma et al 14 For studying the effect of temperature on the elastic moduli, the composite models were also subjected to different temperatures of 1 K, 100 K, and 300 K.…”

Section: Molecular Dynamics Modelingmentioning

confidence: 99%

Carbon nanotube reinforced titanium composites: An experimental and molecular dynamics study

Sharma

Kumar

Chandra

2018

Journal of Composite Materials

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In this study, the mechanical properties of carbon nanotube reinforced titanium (CNT–Ti) composites have been predicted using molecular dynamics approach. An experimental study was also conducted in which spark plasma sintering was used for preparing the composites. The effect of variation in carbon nanotube volume fraction (Vf), temperature, and strain on the elastic moduli (E11, E22, and E33) and the shear modulus (GReuss) of CNT–Ti composites was studied. The elastic and shear moduli were all found to increase significantly because of the increasing carbon nanotube Vf. Even at temperatures approaching 1 K, the CNT–Ti composites show high values of elastic and shear moduli. The elastic moduli tend to attain a constant value at high levels of strain. The results obtained from experiments corroborated the molecular dynamics results.

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“…The effect of defects of CNT on the nanocomposites was also scrutinized in refs. [52,53]. With the aid of molecular mechanics calculations, Grujicic et al [54] examined the effect of covalent functionalization of CNTs on the Young's modulus and yield strength of triplewalled CNT reinforced poly-vinyl-ester-epoxy and found that the effect was significant.…”

Section: Atomistic Modelingmentioning

confidence: 99%

The recent progress of functionally graded CNT reinforced composites and structures

Liew

Pan

Zhang

2019

Sci. China Phys. Mech. Astron.

152

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In the last decade, the functionally graded carbon nanotube reinforced composites (FG-CNTRCs) have attracted considerable interest due to their excellent mechanical properties, and the structures made of FG-CNTRCs have found broad potential applications in aerospace, civil and ocean engineering, automotive industry, and smart structures. Here we review the literature regarding the mechanical analysis of bulk CNTR nanocomposites and FG-CNTRC structures, aiming to provide a clear picture of the mechanical modeling and properties of FG-CNTRCs as well as their composite structures. The review is organized as follows: (1) a brief introduction to the functionally graded materials (FGM), CNTRCs and FG-CNTRCs; (2) a literature review of the mechanical modeling methodologies and properties of bulk CNTRCs; (3) a detailed discussion on the mechanical behaviors of FG-CNTRCs; and (4) conclusions together with a suggestion of future research trends. functionally graded carbon nanotube reinforced composite, modeling methodology, mechanical properties, beam, plate, shell

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Effect of Stone–Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation

Cited by 53 publications

References 14 publications

Effect of Morphology and Structure of MWCNTs on Metal Matrix Nanocomposites

Effect of Morphology and Structure of MWCNTs on Metal Matrix Nanocomposites

Carbon nanotube reinforced titanium composites: An experimental and molecular dynamics study

The recent progress of functionally graded CNT reinforced composites and structures

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