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Molecular Dynamics Simulations of Glassforming Network Fluids

Published online by Cambridge University Press:  01 February 2011

Kurt Binder ,
Juergen Horbach  and
Michael Hawlitzky
Kurt Binder
Affiliation:
[email protected], Johannes Gutenberg Universitaet Mainz, Institut fuer Physik, Staudinger Weg 7, Mainz, 55099, Germany, + 49 06131 39-23680, + 49 06131 39-25441
Juergen Horbach
Affiliation:
[email protected], Johannes-Gutenberg Universitaet, Institut fuer Physik, Staudinger Weg 7, Mainz, 55099, Germany
Michael Hawlitzky
Affiliation:
[email protected], Johannes-Gutenberg Universitaet, Institut fuer Physik, Staudinger Weg 7, Mainz, 55099, Germany
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Abstract

Molecular Dynamics simulations of molten oxides, such as fluid silicon dioxide and germanium dioxide, based on simple classical pair potentials, are compared with corresponding Car-Parrinello “ab initio” Molecular Dynamics (CPMD) work and with experiment. It is shown that CPMD provides a significantly better account for properties on short length scales, but classical MD is still indispensable to deal with larger scales of length and time. The behavior of the mean square displacement of the particles as well as the incoherent intermediate scattering function is compatible with a mode coupling description, at least at very high temperatures, while the diffusion constants show a crossover to Arrhenius behavior near the mode coupling critical temperature of these systems. Finally, the results for the network forming liquids are compared to those from simulations of binary metallic alloys such as Al80Ni20, which form a structure similar to densely packed hard spheres.

Keywords

alloyoxidesimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1048: Symposium Z – Bulk Metallic Glasses–2007 , 2007 , 1048-Z09-01
Copyright
Copyright © Materials Research Society 2008

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