Ternary interatomic potential for B-N-O-System

Hi guys,

I indent to simulate silicon and/or oxygen within an BN-matrix, so I need, in best case, a quaternary potential, being able to describe B-N-Si-O with all pair functions, angles, partial charge transfer etc.

I’ve been long enough in the MD are to be so naive and expect to get a perfect match potential which describes all I need :wink:

For a ternary B-N-Si system I was able to find a good potential in:

M. Gastreich, J.D. Gale, C.M. Marian, „Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities“, Phys. Rev. B 68, pp. 094110 (2003).

If I didn’t have this, I would need to stick to a Tersoff-like potential for the same system and “develop” the pairwise parameters as a arithmetic or geometric mean from individual parameters for B, N and Si. Honestly, we all know how good/bad a potential developed in this way is :wink:

Unfortunately, in the case of B-N-O system I don’t really have a plan A potential. A plan B is Tersoff, I can extract the oxygen parameters from:

Salomon R. Billeter, Alessandro Curioni, Dominik Fischer and Wanda Andreoni , “Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon” in Phys. Rev. B 73, 155329 (2006).

But I’m not really sure how this would work.

Does anybody have a good idea?

Thanks in advance


Dr.-Ing. Alen-Pilip Prskalo

Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre IMWF

Universität Stuttgart

Pfaffenwaldring 32

70569 Stuttgart

Tel: +49 711 685 62579

Fax: +49 711 685 62635

Email: alen-pilip.prskalo@…4387…

Web: www.imwf.uni-stuttgart.de


looks like ReaxFF may suit you. It has many parametrizations and some of them allow even more than 4 atom types in a system. Try to contact Prof. Adri van Duin for ReaxFF potential for your particular system.


26.08.2013, 14:08, "Alen-Pilip Prskalo" <[email protected]...>: