Molecular dynamics simulation and electrical conductivity measurement of Na 2O•3SiO 2 melt under high pressure; Relationship between its structure and properties

Fumiya Noritake, Katsuyuki Kawamura, Takashi Yoshino, Eiichi Takahashi

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The relationship between structure and properties of the Na 2O•3SiO 2 melt was investigated using molecular dynamics (MD) simulations and electrical conductivity measurements under high pressure. The inter-atomic potential was newly developed using energy surfaces derived by quantum chemical calculations. In MD simulations, changes of the structure and properties were observed as a function of pressure. An increase in self-diffusion coefficients of network forming atoms is closely related to the distortion of the -Si-O- network and the changes in distributions of poly-membered rings which forms the -Si-O- network. In the electrical conductivity measurements, we found a negative pressure dependence at least up to 3 GPa. This suggests that electric conductivity in Na 2O• 3SiO 2 melt is controlled by ionic conduction of sodium atoms.

Original languageEnglish
Pages (from-to)3109-3118
Number of pages10
JournalJournal of Non-Crystalline Solids
Volume358
Issue number23
DOIs
Publication statusPublished - Dec 1 2012

    Fingerprint

Keywords

  • Electrical conductivity
  • Molecular dynamics
  • Pressure dependence
  • Silicate melt

ASJC Scopus subject areas

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

Cite this