Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation

Dae Weon Kim, Katsuyuki Kawamura, Naoya Enomoto, Zenbe E. Nakagawa

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

A molecular dynamic (MD) simulation with a new potential model has been performed to investigate the structural change of germanium dioxide under high pressure. A phase transition of α-quartz-type GeO2 crystal was found over 6.0 GPa at 300 K. This transformation involves an abrupt volume shrinkage according to the increase of the coordination number of germanium. It is shown that the MD simulation results are in good agreement with the experiment.

Original languageEnglish
Pages (from-to)1097-1099
Number of pages3
JournalJournal of the Ceramic Society of Japan
Volume104
Issue number12
Publication statusPublished - Jan 1 1996

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Quartz
Germanium
Molecular dynamics
germanium
quartz
molecular dynamics
Computer simulation
dioxides
coordination number
shrinkage
simulation
Phase transitions
Crystals
crystals
Experiments
germanium oxide

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation. / Kim, Dae Weon; Kawamura, Katsuyuki; Enomoto, Naoya; Nakagawa, Zenbe E.

In: Journal of the Ceramic Society of Japan, Vol. 104, No. 12, 01.01.1996, p. 1097-1099.

Research output: Contribution to journalArticle

Kim, Dae Weon ; Kawamura, Katsuyuki ; Enomoto, Naoya ; Nakagawa, Zenbe E. / Reproduction of pressure-induced structural transformation of α-Quartz-type GeO2 by molecular dynamics simulation. In: Journal of the Ceramic Society of Japan. 1996 ; Vol. 104, No. 12. pp. 1097-1099.
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