Horbach, Jürgen (2008) Molecular dynamics computer simulation of amorphous silica under high pressure. Journal of Physics - Condensed Matter, 20, 244118/1-244118/7. doi: 10.1088/0953-8984/20/24/244118.
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Abstract
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK potential, that has been recently proposed by Carre et al. The experimental equation of state is well-reproduced by the CHIK model. With increasing pressure (density), the structure changes from a tetrahedral network to a network containing a high number of five- and six-fold Si-O coordination. In the partial static structure factors, this change of the structure with increasing density is reflected by a shift of the first sharp diffraction peak towards higher wavenumbers q, eventually merging with the main peak at densities around 4.2 g/cm^3. The self-diffusion constants as a function of pressure show the experimentally-known maximum, occurring around a pressure of about 20 GPa.
Item URL in elib: | https://elib.dlr.de/54150/ | ||||||||
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Document Type: | Article | ||||||||
Title: | Molecular dynamics computer simulation of amorphous silica under high pressure | ||||||||
Authors: |
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Date: | 2008 | ||||||||
Journal or Publication Title: | Journal of Physics - Condensed Matter | ||||||||
Refereed publication: | Yes | ||||||||
Open Access: | No | ||||||||
Gold Open Access: | No | ||||||||
In SCOPUS: | No | ||||||||
In ISI Web of Science: | Yes | ||||||||
Volume: | 20 | ||||||||
DOI: | 10.1088/0953-8984/20/24/244118 | ||||||||
Page Range: | 244118/1-244118/7 | ||||||||
Status: | Published | ||||||||
Keywords: | silica under high pressure, molecular dynamics computer 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: | Horbach, Dr.rer.nat. Jürgen | ||||||||
Deposited On: | 21 Oct 2008 | ||||||||
Last Modified: | 27 Apr 2009 14:57 |
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