ISSN:
1662-9752
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Vitreous silica, as high temperature resistant material, has not been completely studied withthe influence of extreme working conditions due to experimental limitations. In this work, thestructure correlations of vitreous silica were investigated by molecular dynamics method at elevatedtemperatures from 0 K to 4000 K. COMPASS force field was firstly used in simulating vitreous silica.The temperature dependence of volume for vitreous silica was studied and a maximum of volume wasfound. The calculated density and the thermal expansion coefficient are close to experimental results.The evolutions of structure in thermal history were discussed in detail. The correlations between theaverage Si-O bond length and the Si-O-Si bond angle is shown in agreement with the studies usedother potentials in literatures. It is proved that the COMPASS force field is appropriate for simulatingvitreous silica in some extent, especially in depicting the Si-O interaction and the [SiO4] tetrahedron.Finally, the origin of the volume maxima was discussed based on the analysis of the structure
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/16/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.546-549.2189.pdf
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