Effect of Topological Defects on Buckling Behavior of Single-walled Carbon Nanotube

Molecular dynamic simulation method has been employed to consider the critical buckling force, pressure, and strain of pristine and defected single-walled carbon nanotube (SWCNT) under axial compression. Effects of length, radius, chirality, Stone–Wales (SW) defect, and single vacancy (SV) defect on buckling behavior of SWCNTs have been studied. Obtained results indicate that axial stability of SWCNT reduces significantly due to topological defects. Critical buckling strain is more susceptible to defects than critical buckling force. Both SW and SV defects decrease the buckling mode of SWCNT. Comparative approach of this study leads to more reliable design of nanostructures

Dynamics of mechanical waves in periodic grapheme nanoribbon assemblies

We simulate the natural frequencies and the acoustic wave propagation characteristics of graphene nanoribbons (GNRs) of the type (8,0) and (0,8) using an equivalent atomistic-continuum FE model previously developed by some of the authors, where the C-C bonds thickness and average equilibrium lengths during the dynamic loading are identified through the minimisation of the system Hamiltonian. A molecular mechanics model based on the UFF potential is used to benchmark the hybrid FE models developed. The acoustic wave dispersion characteristics of the GNRs are simulated using a Floquet-based wave technique used to predict the pass-stop bands of periodic mechanical structures. We show that the thickness and equilibrium lengths do depend on the specific vibration and dispersion mode considered, and that they are in general different from the classical constant values used in open literature (0.34 nm for thickness and 0.142 nm for equilibrium length). We also show the dependence of the wave dispersion characteristics versus the aspect ratio and edge configurations of the nanoribbons, with widening band-gaps that depend on the chirality of the configurations. The thickness, average equilibrium length and edge type have to be taken into account when nanoribbons are used to design nano-oscillators and novel types of mass sensors based on periodic arrangements of nanostructures