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Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics
Derivation of parameters and probing of capabilities
|Physical Review. B 68 (2003), No.9, Art. 094110, 17 pp.|
| Journal Article|
|Fraunhofer SCAI ()|
A classical pair potential, augmented by three-body interactions, for the modeling of borosilazane ceramics has been derived on the basis of both experimental and ab initio data. The primary goals were a good description of structural parameters and applicability in molecular dynamics. Furthermore, major challenges were to enable bond breaking and to avoid Coulomb collapse during simulations. This has been achieved by long-range, exponentially damped, analytical forms and the inclusion of short-range Coulomb tapering functions. We report on the fitting procedure, discuss the analytical forms employed, and demonstrate the abilities of the potential by comparing to ab initio calculations and experiments.