Structure of CaO-Ga2O3-GeO2 glasses: X-ray and molecular dynamics simulation studies

The X-ray scattering data for CaO-Ga2O3-GeO2 glasses of stoichiometric comp ositions similar to that of calcium-gallium-germanium garnet (Ca3Ga2Ge3O12) Ca-gallogermanate (Ca3Ga2Ge4O14) and Ca3Ga2O6 crystals are presented Exper imental results show true glass structure of the compounds under investigat ion. A comparative analysis of the X-ray data for glasses and their crystal line analogies has shown that the glass network consists of gallium and ger manium oxygen co-ordinated octahedra and tetrahedra The results obtained ha ve been compared with the results of preliminary molecular dynamics (MD) ca lculations of the structure of CaO-Ga2O3-GeO3 glasses. The pair distributio n functions (PDFs) obtained from the MD simulation, show satisfactory agree ment with the X-ray data The building blocks of the CaO-Ga2O3-GeO2 glass ne twork have been proposed. The structure peculiarities of the glasses and th eir crystalline analogies are discussed.