Molecular dynamics simulation of the mixed anion glasses Li4SiO4Li3BO3

Masanari Takahashi, Hiroshi Toyuki, Norimasa Umesaki, Katsuyuki Kawamura, Masahiro Tatsumisago, Tsutomu Minami

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6 Citations (Scopus)

Abstract

The structure and the mixed anion effect in the conductivity have been examined for the mixed anion glasses Li4SiO4Li3BO3 by molecular dynamics (MD) simulation and X-ray diffraction (XRD) analysis. Structure factors derived from the MD simulation are in good agreement with those from derived from the XRD analysis of the actual glasses, showing that the MD simulation successfully reproduces the actual glass structure. Moreover, the enhancement of the diffusion coefficients of the Li+ ions in the middle of the composition range in the system Li4SiO4Li3BO3 is simulated by the MD calculation. Structural analysis of the glasses derived from the MD simulation revealed that the increase in the halfwidth of the modified radial distribution function of the LiO pairs due to the mixing of two ortho-oxoanions is one of the factors in the origin of the mixed anion effect in the conductivity.

Original languageEnglish
Pages (from-to)103-106
Number of pages4
JournalJournal of Non-Crystalline Solids
Volume150
Issue number1-3
DOIs
Publication statusPublished - Nov 2 1992

ASJC Scopus subject areas

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

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    Takahashi, M., Toyuki, H., Umesaki, N., Kawamura, K., Tatsumisago, M., & Minami, T. (1992). Molecular dynamics simulation of the mixed anion glasses Li4SiO4Li3BO3. Journal of Non-Crystalline Solids, 150(1-3), 103-106. https://doi.org/10.1016/0022-3093(92)90103-Q