Digitale Medien
s.l. ; Stafa-Zurich, Switzerland
Key engineering materials
Vol. 368-372 (Feb. 2008), p. 1677-1679
ISSN:
1013-9826
Quelle:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Thema:
Maschinenbau
Notizen:
Molecular dynamics simulations are performed to research the diffusion behavior ofamorphous silica with hydroxyl group. Muliken analysis is employed for the determination of initialcharge status of simulated systems with various hydroxyl contents. Modified BKS potentials for theinteractions between introduced hydroxyl groups and other atoms, are adopted in the present moleculardynamics simulations. Short-range atomic arrangement and self diffusion coefficients of hydroxyl-dopedamorphous silica systems are calculated and hereafter compared with those of pure amorphous silica. Thecalculation results suggest that the doped hydroxyl groups play an important role for the mobility of atomswithin the system, which can be employed to the theoretical interpretation of the oxidation process of theceramics such as silicon nitride
Materialart:
Digitale Medien
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/01/56/transtech_doi~10.4028%252Fwww.scientific.net%252FKEM.368-372.1677.pdf
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