Molecular dynamic simulation of heterogeneity and chemical states of fluorine in amorphous alkaline earth silicate systems

Satoshi Hayakawa, Chikara Ohtsuki, Syuji Matsumoto, Akiyoshi Osaka, Yoshinari Miura

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Chemical states of fluorine in fluorosilicate glasses in the system MF2-MO-SiO2 (M = Ca, Sr and Ba; SiO2 content < 60 mol%) have been investigated by molecular dynamic (MD) simulations with a perfect ionic two-body potential. Comparison of the results with those derived by X-ray photoelectron spectra of the actual glasses demonstrates that MD simulations reproduce well the bonding states of fluorine in the systems as well as the formation of M-F clusters. The MD generated structure of imaginary glasses, or glasses not obtained by the conventional melt-quench technique, with 70 mol% SiO2 indicates that an acidic environment induces a greater amount of F-Si bonds. Their M-F pair correlation functions plotted against normalized M-F distances suggest that relative ion positions in the clusters are very similar.

Original languageEnglish
Pages (from-to)337-342
Number of pages6
JournalComputational Materials Science
Volume9
Issue number3-4
DOIs
Publication statusPublished - Jan 1998

Keywords

  • Clusters
  • Fluoride ions
  • Fluorine-cation bonds
  • Ionic potential
  • Molecular dynamics
  • Silicate glasses
  • Structure
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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