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Dresden 2003 – scientific programme

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DY: Dynamik und Statistische Physik

DY 37: Critical phenomena and phase transitions II

DY 37.1: Talk

Wednesday, March 26, 2003, 16:30–16:45, G\"OR/229

Molecular dynamics simulations of crystalline silica — •Daniel Herzbach1, Martin H. Müser2, and Kurt Binder11Institut für Physik, WA 331, Universität Mainz, 55099 Mainz, Germany — 2Department of Applied Mathematics, University of Western Ontario, London N6A 5B7, Canada

We compare structural, thermal, and dynamic properties of pure silica, SiO2, by simulations using two different model potentials, namely the BKS potential suggested by van Beest, Kramer, and van Santen (BKS) and the fluctuating charge potential by Demiralp, Cagin, and Goddard (DCG), Phys. Rev. Lett. 82, 1708 (1999).
While BKS reproduces many thermomechanical properties of different polymorphs rather accurately, it also shows some qualitatively wrong trends for instance in the alpha to beta quarz transition. In the DCG potential the effective charges of atoms adjust themselves as a function of the chemical environment. Therefore it can be seen as a compromise between quantum chemical and pseudo potential approaches.
We show that the DCG potential can remedy some artefacts arising in simulations with BKS, but it fails to improve on others.

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