Shell-model molecular dynamics calculations of modified silicate glasses

Molecular dynamics simulations of pure silica, sodium silicate, and soda-lime silicate glasses have been carried out using a developed potential that includes polarization effects through the shell model (SM). The potential has been validated using available experimental and ab initio structural data, such as density, radial and angular distributions, coordination environments, and network connectivity. In addition, Car-Parrinello molecular dynamics simulations of the soda-lime silicate glass have been carried out to obtain reference data for this system. The performances of the SM and of a rigid-ion potential have been compared with experimental and ab initio data, showing that the inclusion of polarization effects improves the description of the intertetrahedral structure and of the local environment surrounding modifier Na and Ca cations; significant improvements are also obtained in the Q(n) distribution of the sodium silicate glass. This shows that the inclusion of polarization effects in the potential, even at the approximate level of the shell model, is essential for a reliable modeling of modified bulk glasses. Moreover, the accurate reproduction of the glass density and the direct representation of polarization effects are important requisites that should enable the application of the potential to molecular dynamics simulations of modified glass surfaces.