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.
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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.
|Title:||Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide|
|Journal or Publication Title:||Journal of Physics - Condensed Matter|
|In ISI Web of Science:||Yes|
|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)|
|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|
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