Disordered inorganic materials are 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.
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 the last years we focused on the on the simulation of the structure, elastic properties, stress-strain diagrams, fracture mechanisms, transport properties and IR and NMR solid state spectra of silica-based glasses, phosphosilicate bioactive glasses and aluminosilicate glasses by means of classical and Car-Parrinello molecular dynamics simulations as well as Density Functional Theory calculations.
Computational Simulations provide a unique atomic scale picture of the structure of glasses allowing us to address the crucial question for the development of new materials, i.e. an improved understanding of their fundamental structure-property relationships.