Molecular-dynamics simulation of structure and thermal behaviour of boron nitride nanotubes

We investigate the structure and thermal behaviour of boron nitride (BN) nanotubes using molecular-dynamics simulations based on the Tersoff-like potential. The strain energy decreases with increasing diameter, which is proportional to the inverse square of the tube diameter on the basis of continuum elastic theory. The disintegration temperature of zigzag nanotubes is smaller than that of armchair nanotubes of nearly the same diameter and increases with increasing diameter due to the decrease in strain energy. Despite homoelemental bonds, the Stone-Wales (SW) defect is found in BN nanotubes during thermal treatment. The formation energy of the SW defect increases with increasing tube diameter. These results agree well with the trend for carbon nanotubes.