Computer simulation on the structure and vibrational spectra in GePbOF glass

Tokuro Nanba, Takahiro Miyaji, Jun Takada, Akiyoshi Osaka, Yoshinari Miura, Itaru Yasui

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

Oxy-fluoride glasses in the GeO2PbOPbF2 system were prepared and their structure investigated using vibrational spectra, X-ray diffraction and Raman spectra methods. Structural models were constructed by molecular dynamics simulations. In the models obtained, glass networks were formed by GeO4 tetrahedra and Ge(O,F)5 and Ge(O,F)6 polyhedra. Lead entered the networks at PbFPb in the models with high Pb/Ge ratio. The presence of germanium with high coordination numbers of 5 and 6 was supported by radial distribution analyses. GeO bonds in GeO4 tetrahedra seemed to give bands between 650 and 850 cm-1 (non-bridging oxygen) and between 450 and 650, and between 850 and 950 cm-1 (bridging oxygen). GeO and GeF in Ge(O,F)n (n > 4) were supposed to contribute the bands observed between 350 and 550 cm-1 in the Raman spectra.

Original languageEnglish
Pages (from-to)131-136
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume177
Issue numberC
DOIs
Publication statusPublished - Nov 2 1994

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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