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Molecular dynamics computer simulation of amorphous silica under high pressure

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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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/
Document Type:Article
Title:Molecular dynamics computer simulation of amorphous silica under high pressure
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Journal or Publication Title:Journal of Physics - Condensed Matter
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
Page Range:244118/1-244118/7
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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