elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Imprint | Contact | Deutsch
Fontsize: [-] Text [+]

Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide

Hawlitzky, M. and Horbach, J. and Ispas, S. and Krack, M. and Binder, K. (2008) Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide. Journal of Physics - Condensed Matter, 20, 285106/1-285106/15. DOI: 10.1088/0953-8984/20/28/285106.

Full text not available from this repository.

Abstract

A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modeled by the classical pair potential proposed by Oeffner and Elliott (OE) (1998 Phys. Rev. B 58 14791). We compare our results to experiments and previous simulations. In addition, an 'ab initio' method, the so-called Car–Parrinello molecular dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO2, the structure predicted by CPMD is only slightly softer than that resulting from the classical MD. In contrast to earlier simulations, both the static structure and dynamic properties are in very good agreement with pertinent experimental data. MD simulations with the OE potential are also used to study the relaxation dynamics. As previously found for SiO2, for high temperatures the dynamics of molten GeO2 is compatible with a description in terms of mode coupling theory.

Document Type:Article
Title:Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
Authors:
AuthorsInstitution or Email of Authors
Hawlitzky, M.Johannes Gutenberg-Univesität Mainz
Horbach, J.UNSPECIFIED
Ispas, S.Université Montpelliert II, CNRS, Frankreich
Krack, M.ETH Zürich, Schweiz
Binder, K.Universität Mainz
Date:2008
Journal or Publication Title:Journal of Physics - Condensed Matter
Refereed publication:Yes
In ISI Web of Science:Yes
Volume:20
DOI:10.1088/0953-8984/20/28/285106
Page Range:285106/1-285106/15
Status:Published
Keywords:germania, molecular dynamics simulation
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W FR - Forschung unter Weltraumbedingungen (old)
DLR - Research area:Space
DLR - Program:W FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):W - Vorhaben Materialwissenschaftliche Forschung (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Ingeborg Parpart
Deposited On:28 Jul 2008
Last Modified:27 Apr 2009 15:08

Repository Staff Only: item control page

Browse
Search
Help & Contact
Informationen
electronic library is running on EPrints 3.3.12
Copyright © 2008-2012 German Aerospace Center (DLR). All rights reserved.