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

14 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

Molecular dynamics
molecular dynamics
conductivity
electrical resistivity
Computer simulation
Ionic conduction
Atoms
simulation
Interfacial energy
pressure dependence
surface energy
atoms
diffusion coefficient
Sodium
sodium
conduction
rings
Electric Conductivity

Keywords

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

ASJC Scopus subject areas

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

Cite this

Molecular dynamics simulation and electrical conductivity measurement of Na 2O•3SiO 2 melt under high pressure; Relationship between its structure and properties. / Noritake, Fumiya; Kawamura, Katsuyuki; Yoshino, Takashi; Takahashi, Eiichi.

In: Journal of Non-Crystalline Solids, Vol. 358, No. 23, 01.12.2012, p. 3109-3118.

Research output: Contribution to journalArticle

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