High-pressure behaviour of GeO2: a simulation study

Dario Marrocchelli, Mathieu Salanne, Paul A. Madden

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

In this work we study the high-pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parametrized using first-principles calculations. Our simulations reproduce the most recent experimental structural data very well. The character of the pressure-induced structural transition in the glassy system has been a matter of controversy. We show that our simulations and the experimental data are consistent with a smooth transition from a tetrahedral to an octahedral network with a significant number of pentacoordinated germanium ions appearing over an extended pressure range. Finally, the study of high-pressure, liquid germania confirms that this material presents an anomalous behaviour of the diffusivity as observed in analogous systems such as silica and water. The importance of pentacoordinated germanium ions for such behaviour is stressed.

Original languageEnglish
Article number152102
Pages (from-to)-
Number of pages8
JournalJournal of Physics: Condensed Matter
Issue number15
Publication statusPublished - 21 Apr 2010


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