Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities

Marcus Gastreich, Julian D. Gale, and Christel M. Marian
Phys. Rev. B 68, 094110 – Published 16 September 2003
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Abstract

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.

  • Received 2 July 2002

DOI:https://doi.org/10.1103/PhysRevB.68.094110

©2003 American Physical Society

Authors & Affiliations

Marcus Gastreich*

  • FhG-SCAI, Schloss Birlinghoven, 53754 St. Augustin, Germany

Julian D. Gale

  • Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, SW7 2AZ, United Kingdom

Christel M. Marian

  • Institut für Theoretische Chemie, Heinrich-Heine-Universität, 40225 Düsseldorf, Germany

  • *Present address: BiosolveIT GmbH, An der Ziegelei 75, 53757 St. Augustin, Germany.

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Vol. 68, Iss. 9 — 1 September 2003

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