Strain energy and thermal stability of single-walled aluminum nitride nanotubes from first-principles calculations

Abstract

We study the strain energy and stability of single-walled aluminum nitride nanotubes (SWAlNNTs) using density functional calculations. We find that SWAlNNTs have strain energy higher than 0.68 eV/atom relative to AlN cubic materials. The energy cost required in order to wrap up an AlN graphitic sheet in to a tube is lower than that required to form BN, GaN and carbon nanotubes with similar diameters from their corresponding graphitic sheets. Our simulations also reveal that SWAlNNTs once synthesized can stably exist at room temperature, and start to melt when temperature is higher than 600 K.