日本金属学会誌

J. Japan Inst. Metals, Vol. 51, No. 3 (1987),
pp. 218-227

Structural Simulation of 2Li2O•SiO2 Melt and Glass by Molecular Dynamics Calculation

Nobuya \namelwamoto1, Norimasa \nameUmesaki1, Kazuyuki \nameHirao2 and Naohiro \nameSoga2

1Welding Research Institute, Osaka University, Ibaraki, Osaka
2Department of Industrial Chemistry, Faculty of Engineering, Kyoto University, Kyoto

Abstract:

The molecular dynamics calculations assuming the ionic pair potential functions of the Born-Mayer-Huggins form have been carried out to elucidate the correlation between the atomic configuration and the properties in 2Li2O•SiO2 melt and glass. The calculated pair correlation functions were in good agreement with the radial distribution function RDF obtained from X-ray structural analysis, and the computer-simulated configuration seemed to be realistic. The Si-O stretching frequency spectra of 2Li2O•SiO2 melt and glass were analyzed through the Fourier transform of the change in distance between a Si4+ ion and its nearest-neighbor O2- ions and compared with the previously obtained Raman spectrum of this glass. As a result, the frequency spectra generated here were in satisfactory agreement with the Raman spectrum. Furthermore, it was indicated that this simulation technique can be used for estimating transport mechanism of Li+, Si4+, and O2- ions. Application of the molecular dynamics method to silicate melts and glasses would enable us to predict their structure and properties.


(Received 1986/11/29)

Keywords:

molecular dynamics calculation, structure of 2Li2O•SiO_2, melt and glass, frequency spectrum, diffusion mechanism


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