分子動力学計算による2Li₂O·SiO₂融体ならびにガラス構造のシミュレーション

抄録

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.