Molecular dynamics calculations for Mg3Al2Si3O12 (pyrope) and Ca3Al2Si3O12 (grossular) glass structures

Masayuki Okuno, Katsuyuki Kawamura

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Abstract

The structures of pyrope (Mg3Al2Si3O12) and grossular (Ca3Al2Si3O12) glasses at 300 K have been analyzed by molecular dynamics (MD) simulation techniques. The calculated glass structures have been compared with the structures obtained by the X-ray diffraction method. The averaged structures are in good agreement with the results of X-ray analyses, indicating that these MD-derived structures represent well the real glass structures. The calculated pair correlation functions of SiO and AlO pairs for pyrope glass show broader peaks than those of grossular glass, which may indicate that Mg2+ ions give a larger effect on the network structure of SiO4 and AlO4 tetrahedra. The calculated structures include AlOAl arrangements, which indicate that these structures do not well obey the aluminum avoidance principle. Numbers of AlO4 tetrahedra in these glasses show the presence of Q4 species greater than SiO4 tetrahedra. In these glasses, the O (Si + Al) ratios are 2.4. Therefore, it is expected that some Al3+ ions work as network modifier ions in these glasses.

Original languageEnglish
Pages (from-to)249-259
Number of pages11
JournalJournal of Non-Crystalline Solids
Volume191
Issue number3
DOIs
Publication statusPublished - Dec 1 1995

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ASJC Scopus subject areas

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

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