Molecular dynamics simulation of amorphous zinc silicate

A. B. Rosenthal, Steve Garofalini

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

The structure of the amorphous system ZnO:3SiO2 was studied using the molecular dynamics (MD) computer simulation technique. Appropriate parameters in the Born-Mayer-Huggins (BMH) potential yielded bond length and coordination numbers for zinc and silicon which fit within a range of results from crystalline and glassy zinc silicates. Simulation results were also compared to EXAFS data of Zn in low zinc concentration in vitreous silica. The simulations showed that zinc additions to vitreous silica collapsed the amorphous structure locally. This structure is consistent with pyroxene type ZnSiO3 (monoclinic) but differs from that suggested for amorphous zinc silicates.

Original languageEnglish
Pages (from-to)254-262
Number of pages9
JournalJournal of Non-Crystalline Solids
Volume87
Issue number1-2
DOIs
Publication statusPublished - Oct 2 1986

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

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