Theoretical variations in the Young’s modulus of single-walled carbon nanotubes with tube radius and temperature: a molecular dynamics study

2006 ◽  
Vol 17 (15) ◽  
pp. 3920-3924 ◽  
Author(s):  
Jin-Yuan Hsieh ◽  
Jian-Ming Lu ◽  
Min-Yi Huang ◽  
Chi-Chuan Hwang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Walled Carbon Nanotubes ◽  
Tube Radius ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

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.

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.

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