Pressure-Controlled Tight-Binding Molecular Dynamics Simulation of Carbon Nanotubes

Abstract

Properties of (10, 10) single-walled carbon nanotubes under uniaxial pressure are investigated by means of pressure-controlled molecular dynamics simulations using an order-N tight-binding method. We use an extended Andersen method in order to control pressure of system. This scheme allows us to investigate the pressure-dependence of structural stability as a function of time in the presence of many-body quantum mechanical effect. At small strains, the potential energy of the carbon nanotube increases in accordance with the Hooke's law. In this elastic regime, the carbon nanotube keeps straight as a whole. The finite temperature effects on the strains are analyzed.