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, . 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.
|Title:||Molecular dynamics computer simulation of amorphous silica under high pressure|
|Journal or Publication Title:||Journal of Physics - Condensed Matter|
|In ISI Web of Science:||Yes|
|Keywords:||silica under high pressure, molecular dynamics computer simulation|
|HGF - Research field:||Aeronautics, Space and Transport|
|HGF - Program:||Space|
|HGF - Program Themes:||W FR - Forschung unter Weltraumbedingungen|
|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:||Dr.rer.nat. Jürgen Horbach|
|Deposited On:||21 Oct 2008|
|Last Modified:||27 Apr 2009 14:57|
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