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

doi:10.2109/jcersj.104.1097

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: ジャーナルへの寄稿 › 学術誌 › 査読

4 被引用数 (Scopus)

抄録

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.

本文言語	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
巻	104
号	12
DOI	https://doi.org/10.2109/jcersj.104.1097
出版ステータス	出版済み - 1996
外部発表	はい

!!!All Science Journal Classification (ASJC) codes

セラミックおよび複合材料
化学一般
凝縮系物理学
材料化学

文献へのアクセス

10.2109/jcersj.104.1097

他のファイルとリンク

引用スタイル

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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.",

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