Experimental versus computer simulation analysis of zirconia containing glasses

The addition of zirconia to lime silicate glasses produces consistent glass structure modifications which can be consider directly responsible of the improvement in chemical resistance, optical, thermal and mechanical properties of the glass. Therefore, this class of materials represents an interesting topics in science and material engineering, especially as concerning the design and development of new glass materials for industrial applications. In this work, molecular dynamic simulations have been used to complement the glass structure characterisation experimentally determined and to correlate the structural modifications induced by zirconia in the glass network to the chemical and physical properties macroscopically measured for the CaO-ZrO2-SiO2 system.