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Computer Simulation and Boron Nitride

Albe, K.; Möller, W.; Heinig, K.-H.
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 Bn, Nm and
BnNm clusters and solid modifications. Finally, using this classical forcefield
a MD-simulation of N2 impact on a h-BN target is presented.
  • Rad. Eff. Def. Solids 142 (1997) 85


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Publ.-Id: 687