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Structure of CaO-Ga/sub 2/O/sub 3/-GeO/sub 2/ glasses: X-ray and molecular dynamics simulation studies.

Padlyak B., Mudry S., Halchak V., Korolyshyn A., Rybicki J, Witkowska A.

Optica Applicata

2000

Vol. 30, nr 4

691-699

The X-ray scattering data for CaO-Ga/sub 2/O/sub 3/-GeO/sub 2/ glasses of stoichiometric compositions similar to that of calcium-gallium-germanium garnet (Ca/sub 3/Ga/sub 2/Ge/sub 3/O/sub 12/) Ca-gallogermanate (Ca/sub 3/Ga/sub 2/Ge/sub 4/O/sub 14/) and Ca/sub 3/Ga/sub 2/O/sub 6/ crystals are presented. Experimental results show the true glass structure of the compounds under investigation. A comparative analysis of the X-ray data for glasses and their crystalline analogies has shown that the glass network consists of gallium and germanium oxygen co-ordinated octahedra and tetrahedra. The results obtained have been compared with the results of preliminary molecular dynamics (MD) calculations of the structure of CaO-Ga/sub 2/O/sub 3/-GeO/sub 2/ glasses. The pair distribution functions (PDFs) obtained from the MD simulation, show satisfactory agreement with the X-ray data The building blocks of the CaO-Ga/sub 2/O/sub 3/-GeO/sub 2/ glass network have been proposed. The structure peculiarities of the glasses and their crystalline analogies are discussed.