Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5441222 | Journal of Non-Crystalline Solids | 2017 | 8 Pages |
Abstract
An interatomic potential for the classical molecular dynamics (MD) simulation of sodium silicate glasses was proposed. The ionic charges for this interatomic potential were determined by Mulliken population analysis via the density functional theory (DFT) calculation of alkali silicate crystals. The SiO interatomic potential energy curve was determined by molecular orbital (MO) calculation of SiO2Â +. The results of classical MD simulations using the new interatomic potential were consistent with the experimental trends in interatomic distance, thermal expansion coefficient, molar volume, SiOSi bond angle distribution, and Qn ratio with respect to the sodium composition of the silicate glass. The proposed interatomic potential improves the reproducibility of the ring size distribution in silicate glasses compared to conventional potentials.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Yuya Yamamoto, Naoya Sawaguchi, Makoto Sasaki,