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

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.

Full text not available from this repository.

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/
Document Type:Article
Title:Molecular dynamics computer simulation of amorphous silica under high pressure
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Horbach, JürgenUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
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

Repository Staff Only: item control page

Browse
Search
Help & Contact
Information
electronic library is running on EPrints 3.3.12
Website and database design: Copyright © German Aerospace Center (DLR). All rights reserved.