Molecular dynamics study on radial deformation of armchair single-walled boron nitride nanotubes

Radial deformation of boron nitride nanotubes (BNNTs) plays a significant role in the performances of BNNT-based applications. By performing molecular dynamics simulations, the radial deformation of armchair single-walled BNNTs was investigated. The deformation energy barrier was found to follow a decreasing trend with increasing tube diameter. Two threshold diameters were identified that demarcate three stability regimes for the deformed single-walled BNNTs. Whereas the van der Waals interaction was simply favorable for radial deformation, the electrostatic interaction had a complex effect; it prevented deformation from the initial cylindrical shape but promoted collapse when the opposing tube wall came into proximity.