Effect of defects and boundary conditions on the vibrational behavior of carbon nanotube and graphene: A molecular dynamics perspective

Bedi, Deepa; Sharma, Sumit; Tiwari, Sanjay; Ajori, S.

doi:10.1016/j.diamond.2022.109052

Cited by 10 publications

(1 citation statement)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this study, the SWCNT model with a fixed length and different diameters was simulated through Molecular Dynamics (MD) simulation to analyze the effect of diameter, temperature, and defects on the mechanical characteristics of SWCNTs at the atomic scale. LAMMPS (large-scale atomic/molecular massively parallel simulator) is a free software package used to run the MD simulations in this research [46], and it enables a precise forecast of links between molecules and atoms [47]. VMD (Visual molecular dynamics) is open-source software employed to build the cylindrical carbon atoms that makeup SWCNTs, which can take on a variety of atomic configurations.…”

Section: Molecular Dynamics Computational Methods and Modelsmentioning

confidence: 99%

Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

2023

IRJMETS

View full text Add to dashboard Cite

An intensive study on the effects of diameter, operating temperature, and boundary defects on the tensile mechanical properties of a single-walled carbon nanotube (SWCNT) has been presented here. The studies have been carried out numerically using Adaptive Intermolecular Reactive Empirical Bond Order potential in largescale atomic/molecular massively parallel simulator (LAMMPS) software. Young's modulus has been observed to increase with the increase in tube diameter of the single-walled carbon nanotube samples with both armchair and zigzag defects. The operating temperature has been shown to affect the mechanical properties of the samples investigated significantly. Including the defects in the armchair reduces the mechanical strength of the SWCNT under tensile loading, but the zigzag tube shows an increase in mechanical strength. The findings of this study will facilitate a better understanding of the effect of different geometric and environmental parameters on the mechanical properties of SWCNTs, thus aiding in the product design with SWCNTs for a particular implementation field.

show abstract

Section: Molecular Dynamics Computational Methods and Modelsmentioning

confidence: 99%