Thermal stability simulations of carbon nanotubes in nanotechnology

In this study, thermal stability of (17,0) Single-Wall Carbon Nanotube (CNT) is studied. Thesimulations are carried out starting from 0,1K temperature up to 3600K temperature which isthe bond breaking temperature. The heat treatment is applied in steps of 300K and at eachincreasing step the system has been brought to equilibrium in a certain period. Simulations arecarried out using Order-N Tight-Binding Molecular Dynamics (O(N)-TBMD) method.The variations of (17,0) CNT?s energetics are investigated as a function of temperature. Thekinetic energy (Ek), repulsive potential energy (Urep), band structure energy (Ebs) and the totalenergy (Etot) have been studied.In the presentation of the work, the physical properties of CNT, the bond angle distributionfunction, bond length distribution function and radial distribution function of CNT werepresented with increasing temperature. The variation of tube radius presented with graphs andfigures. Nevertheless the calculated values were compared with results obtained fromliterature.