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

研究成果: Contribution to journalArticle

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抜粋

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.

元の言語英語
ページ(範囲)1097-1099
ページ数3
ジャーナルJournal of the Ceramic Society of Japan
104
発行部数12
DOI
出版物ステータス出版済み - 1996

All Science Journal Classification (ASJC) codes

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

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