Structural study of molten pseudo-binary B2O3‒Na2O · 2SiO2 system by X-ray diffraction and molecular dynamics simulation

Hiroshi Ogawa, Kazumasa Sugiyama, Yoshio Waseda, Yutaka Shiraishi

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Structural investigation of five molten samples of the pseudo-binary B2O3{single bond}Na2O · 2SiO2 system has been made using both X-ray diffraction and molecular dynamics simulation. The molecular dynamics simulation on more than 1000 atoms, assuming the pair interactions of Born-Mayer-Huggins form, was found to reproduce the experimental interference function and its compositional dependence within reasonable uncertainties. By comparison of the experimental and simulated results, the actual liquid is expected to have a network structure composed of SiO44-, BO33-, and BO45- units. The distributions of neighboring B and Si ions are estimated by the simulation to be almost at random. The experiments for glassy samples have also been carried out, but there is no essential difference in the local ordering structures of molten and glassy states.

Original languageEnglish
Pages (from-to)201-206
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume143
Issue numberC
DOIs
Publication statusPublished - 1992

ASJC Scopus subject areas

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

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