Computer Modeling of Glass Structures and Properties

Abstract

AbstractA variety of computer simulation methods have been developed and contributing to advance in glass science and technology. In computer simulations of glass structures and properties, the atomic coordinates of a large set of atoms making up a glass or melt system and then its properties can be evaluated theoretically under a variety of physical conditions once an appropriate model has been designed to account for their mutual interactions. There are three major and popular simulation methods: Monte-Carlo, classical molecular dynamics (MD), and first-principles MD method. The classical MD method is more time consuming than Monte-Carlo, but the former has the merit of providing a complete dynamical description of the system within a reasonable computing time regardless on the equilibrium or non-equilibrium nature of the states investigated. On the other hand, the first-principles MD based on quantum mechanics is the most precise and is indispensable to the estimation of electric and optical properties, but it puts restrictions on the range of applications due to a huge amount of computing time when compared with the classical MD. In this paper computer modeling by using the classical MD simulation method is discussed primarily because the method can provide a variety of applications on glass structures and properties within a reasonable computing time. Finally, in contrast to experimental probes that mainly give insights on short-range order, computer modeling can provide information not only on short-range but also on medium-range structures that are important to understand complex glass properties. An additional advantage of computer modeling is that they can readily yield structural and physical information on any system for which experimental data are completely lacking.