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

Journal of the Ceramic Society of Japan (日本セラミックス協会学術論文誌)

Online ISSN : 1882-1022
Print ISSN : 0914-5400
ISSN-L : 0914-5400

α-石英型GeO₂の圧力誘起構造相転移に関する分子動力学シミュレーション

金大原, 河村雄行, 榎本尚也, 中川善兵衛

著者情報

ジャーナルフリー

1996 年 104 巻 1216 号 p. 1097-1099

DOI https://doi.org/10.2109/jcersj.104.1097

詳細

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 6.0GPa at 300K. 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.