The structure of amorphous Na2O

ZnO:3SiO2

A. B. Rosenthal, Steve Garofalini

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The structure of the system Na2O:ZnO:3SiO2 has been studied using the molecular dynamics (MD) computer simulation technique. An empirical form of a modified Born-Mayer-Huggins (BMH) potential energy function was used to describe the interactions between atomic pairs. Calculated pair distribution functions (PDFs) and near-neighbor coordination number data from the MD simulations are in good agreement with EXAFS data. The results indicate the existence of mainly SiO4 and ZnO4 tetrahedra bonded at corners to form an amorphous network. However, areas of the simulated glass which were rich in ZnO were found to accommodate zinc in octahedral coordination. The local near-neighbor structure of the glass was determined to be similar to its crystal analog, disodium zincosilicate.

Original languageEnglish
Pages (from-to)354-362
Number of pages9
JournalJournal of Non-Crystalline Solids
Volume92
Issue number2-3
DOIs
Publication statusPublished - 1987

Fingerprint

Molecular dynamics
Potential energy functions
molecular dynamics
Glass
glass
Computer simulation
coordination number
tetrahedrons
Distribution functions
Zinc
zinc
computerized simulation
distribution functions
potential energy
analogs
Crystals
crystals
simulation
interactions
sodium oxide

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

The structure of amorphous Na2O : ZnO:3SiO2. / Rosenthal, A. B.; Garofalini, Steve.

In: Journal of Non-Crystalline Solids, Vol. 92, No. 2-3, 1987, p. 354-362.

Research output: Contribution to journalArticle

Rosenthal, A. B. ; Garofalini, Steve. / The structure of amorphous Na2O : ZnO:3SiO2. In: Journal of Non-Crystalline Solids. 1987 ; Vol. 92, No. 2-3. pp. 354-362.
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