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 journalArticlepeer-review

    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
    DOIs
    Publication statusPublished - 1996

    All Science Journal Classification (ASJC) codes

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

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