Abstract
We identify, by dislocation theory and molecular dynamics simulations, possible dislocation dipoles and as defect nuclei under tension in boron nitride nanotubes. The formation energies of the dipoles are then evaluated by ab initio gradient-corrected density functional theory. The dipole appears to be more favorable in spite of its homoelemental B-B and N-N bonds. Compared to carbon nanotubes, the formation energy of the primary defect is higher and remains positive at larger strain in boron nitride nanotubes, thus suggesting greater yield resistance.
- Received 9 November 2001
DOI:https://doi.org/10.1103/PhysRevB.65.041406
©2002 American Physical Society