Experimental and MD simulations study of CaO-ZrO2-SiO2 glasses

Glasses belonging to the CaO-ZrO2-SiO2 ternary system were prepared by melting raw materials at 1600°C. Several properties of the glassy materials, such as density and thermal behavior, were experimentallydetermined, and the results were interpreted by comparison with the structural information derived frommolecular dynamics simulations and from 29Si-MAS NMR. A detailed analysis of the short- and intermediaterangestructure was performed to define the role played by the different atoms present in the glass formulationand to correlate the structural modifications to the macroscopic properties of this class of glasses.