Phys. Rev. B 68, 094110 (2003) [17 pages]Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities
Marcus Gastreich *
Julian D. Gale
Christel M. Marian Received 2 July 2002; revised 20 May 2003; published 16 September 2003 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. ©2003 The American Physical Society
URL: http://link.aps.org/doi/10.1103/PhysRevB.68.094110 * Present address: BiosolveIT GmbH, An der Ziegelei 75, 53757 St. Augustin, Germany. [ Abstract | Previous article | Next article | Issue 9 ] |
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