Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review

Abstract

Silica-based glasses are of great importance in various technological fields ranging from fiber optic wave guides, laser optics for initiating fusion reactions, to containers for radioactive waste and biomedical applications. In the past, several works have been devoted to the modeling of structural properties of such materials, and intuitive relationships with experimental macroscopic properties have been addressed. However, the ability to predict properties such as mechanical strength, elastic constants, chemical durability, and conductivity, which are of particular interest since they dictate whether a specific need or application can be met, is becoming an essential tool for glass manufactures. In this review, the results of classical atomistic simulations of the structure, elastic properties, stress−strain diagrams, fracture mechanisms, and transport properties of silicate glasses are presented.