Computer simulation on the structure and vibrational spectra in GePbOF glass

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

doi:10.1016/0022-3093(94)90522-3

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 journal › Article › peer-review

11 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 language	English
Pages (from-to)	131-136
Number of pages	6
Journal	Journal of Non-Crystalline Solids
Volume	177
Issue number	C
DOIs	https://doi.org/10.1016/0022-3093(94)90522-3
Publication status	Published - Nov 2 1994

ASJC Scopus subject areas

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

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10.1016/0022-3093(94)90522-3

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title = "Computer simulation on the structure and vibrational spectra in GePbOF glass",

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.",

author = "Tokuro Nanba and Takahiro Miyaji and Jun Takada and Akiyoshi Osaka and Yoshinari Miura and Itaru Yasui",

year = "1994",

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doi = "10.1016/0022-3093(94)90522-3",

language = "English",

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TY - JOUR

T1 - Computer simulation on the structure and vibrational spectra in GePbOF glass

AU - Nanba, Tokuro

AU - Miyaji, Takahiro

AU - Takada, Jun

AU - Osaka, Akiyoshi

AU - Miura, Yoshinari

AU - Yasui, Itaru

PY - 1994/11/2

Y1 - 1994/11/2

N2 - 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.

AB - 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.

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JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

IS - C

ER -

Computer simulation on the structure and vibrational spectra in GePbOF glass

Abstract

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