scholarly journals Molecular Dynamics Study on the Effect of Temperature on the Tensile Properties of Single-Walled Carbon Nanotubes with a Ni-Coating

2015 ◽  
Vol 2015 ◽  
pp. 1-7 ◽  
Author(s):  
Fulong Zhu ◽  
Hengyou Liao ◽  
Kai Tang ◽  
Youkai Chen ◽  
Sheng Liu
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Effect Of Temperature ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Walled Carbon Nanotubes

The effect of temperature on the tensile behavior of the armchair (6, 6) single-walled carbon nanotubes with a Ni-coating (SWCNT-Ni) was investigated using molecular dynamics (MD) methods. The mechanical properties of SWCNT-Ni and SWCNT were calculated and analyzed at different temperatures in the range from 220 K to 1200 K. From the MD results, temperature was determined to be the crucial factor affecting the mechanical properties of SWCNT-Ni and SWCNT. After coating nickel atoms onto the surface of a SWCNT, the Young’s modulus, tensile strength, and tensile failure strain of SWCNT were greatly reduced with temperature rising, indicating that the nickel atoms on the surface of SWCNT degrade its mechanical properties. However, at high temperature, the Young’s modulus of both the SWCNT and the SWCNT-Ni exhibited significantly greater temperature sensitivity than at low temperatures, as the mechanical properties of SWCNT-Ni were primarily dominated by temperature and C-Ni interactions. During these stretching processes at different temperatures, the nickel atoms on the surface of SWCNT-Ni could obtain the amount of energy sufficient to break the C-C bonds as the temperature increases.

Evaluation of Mechanical Properties of Single-Walled Carbon Nanotubes

2011 ◽  
Vol 694 ◽  
pp. 12-16 ◽  
Author(s):  
Shiuh Chuan Her ◽  
Shou Jan Liu
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Young’S Modulus ◽  
Ultimate Strength ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Frame Structure ◽  
Fe Model ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

A micromechanical finite element model incorporated with molecular mechanics is employed to determine the mechanical properties of single-walled carbon nanotubes (SWCNT). The SWCNT is modelled as a space-frame structure. The bonds between the carbon atoms are simulated as beam members to carry the loads, while the carbon atoms are the joints of the members. The modified Morse potential is adopted to characterize the non-linear behavior of C-C bonds. In this work, the mechanical properties of SWCNT such as the Young’s modulus, ultimate strength and strain are investigated. To verify the proposed FE model and evaluate its performance, the effects of diameter and chirality on the mechanical properties of SWCNT are presented. It is found that both the Young’s modulus and ultimate strength of SWCNT increase monotonically with the increase of diameter. The Young’s modulus of armchair is larger than that of zigzag SWCNTs. These results are in good agreement with the existing numerical and experimental results.

Single-walled carbon nanotubes functionalized by a series of dichlorocarbenes: DFT study

2016 ◽  
Vol 30 (08) ◽  
pp. 1650118 ◽  
Author(s):  
Igor K. Petrushenko ◽  
Konstantin B. Petrushenko
Keyword(s):  
Carbon Nanotubes ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Young's Modulus ◽  
Strong Dependence ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

The structural and elastic properties of neutral and ionized dichlorocarbene (CCl2) functionalized single-walled carbon nanotubes (SWCNTs) were studied using density functional theory (DFT). The Young’s modulus of ionized pristine SWCNTs is found to decrease in comparison to that of neutral models. The interesting effect of increase in Young’s modulus values of ionized functionalized SWCNTs is observed. We ascribe this feature to the concurrent processes of the bond elongation on ionization and the local deformation on cycloaddition. The strong dependence of the elasticity modulus on the number of addends is also observed. However, the CCl2-attached SWCNTs in their neutral and ionized forms remain strong enough to be suitable for the reinforcement of composites. In contrast to the elastic properties, the binding energies do not change significantly, irrespective of CCl2 coverage.

The Unravelling of Open-Ended Single Walled Carbon Nanotubes Using Molecular Dynamics Simulations

2011 ◽  
Vol 133 (2) ◽  
Author(s):  
Tarek Ragab ◽  
Cemal Basaran
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Single Walled Carbon Nanotubes ◽  
Atomic Chain ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

The unravelling of (10, 10) and (18, 0) single-walled carbon nanotubes (SWCNTs) is simulated using molecular dynamics simulations at different temperatures. Two different schemes are proposed to simulate the unravelling; completely restraining the last atom in the chain and only restraining it in the axial direction. The forces on the terminal atom in the unravelled chain in the axial and radial directions are reported till the separation of the atomic chain from the carbon nanotube structure. The force-displacement relation for a chain structure at different temperatures is calculated and is compared to the unravelling forces. The axial stresses in the body of the carbon nanotube are calculated and are compared to the failure stresses of that specific nanotube. Results show that the scheme used to unravel the nanotube and the temperature can only effect the duration needed before the separation of some or all of the atomic chain from the nanotube, but does not affect the unravelling forces. The separation of the atomic chain from the nanotube is mainly due to the impulsive excessive stresses in the chain due to the addition of a new atom and rarely due to the steady stresses in the chain. From the simulations, it is clear that the separation of the chain will eventually happen due to the closing structure occurring at the end of the nanotube that would not be possible in multiwalled nanotubes.

Nanowelding of Single Walled Carbon Nanotubes onto Electrodes Using Molecular Dynamics Method

2014 ◽  
Vol 527 ◽  
pp. 13-16
Author(s):  
Xuan Liu ◽  
Ze Liu ◽  
Pu Sun ◽  
Ya Rong Wang ◽  
Ying Wu
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Welding Process ◽  
Single Walled Carbon Nanotubes ◽  
Molecular Dynamics Method ◽  
Single Walled Carbon ◽  
Different Temperatures ◽  
Set Up ◽  
Walled Carbon Nanotubes ◽  
Dynamics Method

Nanowelding system is set up to investigate the welding process of nickel electrodes to single walled carbon nanotubes (SWCNTs) with molecular dynamics method. This system consists of C-C, C-Ni, Ni-Ni subsystems. The interaction of C-C, C-Ni Ni-Ni are modeled by adaptive intermolecular reactive empirical bonder order (AIREBO) potential, Lennard-Jones (LJ) potential, as well as embedded atomic method (EAM) model respectively. The dynamic process of nanowelding at different temperatures and times is analyzed and described completely at atomistic length scales. The simulation results indicate that the nanowelding could be accomplished at 1450k which is far lower than the melting point of nickel.

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