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

Graduate School of Environmental and Life Science

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	1097-1099
Number of pages	3
Journal	Journal of the Ceramic Society of Japan
Volume	104
Issue number	12
DOIs	https://doi.org/10.2109/jcersj.104.1097
Publication status	Published - 1996

Keywords

Molecular dynamics simulations
Structural transformation
α-quartz-type GeO

ASJC Scopus subject areas

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

Access to Document

10.2109/jcersj.104.1097

Cite this

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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.",

keywords = "Molecular dynamics simulations, Structural transformation, α-quartz-type GeO",

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AU - Kim, Dae Weon

AU - Kawamura, Katsuyuki

AU - Enomoto, Naoya

AU - Nakagawa, Zenbe E.

PY - 1996

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KW - Molecular dynamics simulations

KW - Structural transformation

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