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 waveguides, 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, andintuitive relationships with experimental macroscopic properties have been addressed. However, the abilityto 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 becomingan essential tool for glass manufactures. In this review, the results of classical atomistic simulations of thestructure, elastic properties, stress-strain diagrams, fracture mechanisms, and transport properties of silicateglasses are presente