Elastic Properties of Various Boron-Nitride Structures

The stress-deformation behaviors derived from the continuum-lattice thermodynamic approach were applied to estimate the elastic properties of various boron-nitride crystals, such as boron-nitride sheets and nanotubes as well as cubic boron-nitride. The Tersoff and Tersoff-like potentials were used to describe the interatomic bond potential for the boron-nitride crystals. In this study, three sets of the Tersoff potential parameters and two sets of the Tersoff-like potential parameters from the literature were employed. Both the Tersoff potential parameters proposed by Matsunaga et al. and the Tersoff-like potential parameters proposed by Oh were best for estimating the elastic properties of boron-nitride nanotubes, including a sheet. Meanwhile, the elastic constants of c-BN calculated by the Tersoff potential parameters proposed by Sekkal et al. and the Tersoff-like potential parameters proposed by Albe and Moller were in good agreement with experimental and other quantumistic calculation results.