Computer simulation and boron nitride

This paper presents computer simulation studies of boron nitride using ab initio and empirical methods. Results of self-consistent DFT-LDA calculations are shown, which were performed to characterize static ground-state properties of the different BN modifications. With help of these calculations the cubic phase is predicted as stable modification under standard conditions. Furthermore an empirical interatomic potential is introduced, which was parameterized by means of ab initio results and allows a reliable description of structures and energies of B-n, N-m and BnNm clusters and solid modifications. Finally, using this classical forcefield a MD-simulation of N-2 impact on a h-BN target is presented.