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Hamburg 2001 – scientific programme

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DY: Dynamik und Statistische Physik

DY 46: Poster

DY 46.51: Poster

Thursday, March 29, 2001, 15:45–18:15, Foyer S\ 3

Molecular dynamics simulations of amorphous and crystalline covalent Si-(B-)C-N ceramics — •Nicoletta Resta1,2 and Christopher Kohler11Institut für Theoretische und Angewandte Physik, Universität Stuttgart, D-70550 Stuttgart — 2Max-Planck-Institut für Metallforschung, Heisenbergstraße 5, D-70569 Stuttgart

Novel high performance covalent ceramics consisting of Si-(B-)C-N can be synthesized by pyrolysis of organic polymers (precursors) into amorphous ceramics and by an ensuing crystallization into polycrystalline composites. The atomistic mechanisms responsible for the high thermal stability of these materials and for their high toughness are still not completely understood.

We have modelled the structure of amorphous and crystalline Si-(B-)
C-N ceramics by means of classical molecular dynamics simulations with empirical many-body interatomic potentials. We have investigated the atomistic structure of the amorphous state as well as the structure and energies of grain boundaries of the polycrystals. We have also studied the capability of the potentials to describe the crystallization process.

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