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Experimental and theoretical identification of a new high-pressure phase of silica

Nature volume 388, pages 362–365 (1997)Cite this article

Abstract

Following the discovery of stishovite (the highest-pressure polymorph of silica known from natural samples), many attempts have been made to investigate the possible existence of denser phases of silica at higher pressures. Based on the crystal structures observed in chemical analogues of silica1,2,3, high-pressure experiments on silica4,5,6,7,8,9,10,11 and theoretical studies12,13,14,15,16, several possible post-stishovite phases have been suggested. But the likely stable phase of silica at pressures and temperatures representative of Earth's lower mantle remains uncertain. Here we report the results of an X-ray diffraction study of silica that has been heated to temperatures above ∼2,000 K and maintained at pressures between 68 and 85 GPa. We observe the occurrence of a new high-pressure phase which we identify with the aid of first-principles total-energy calculations. The structure of this phase (space group Pnc2) is intermediate between the α-PbO2 and ZrO2 structures, and is denser than other known silica phases.

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Figure 1: a, X-ray diffraction pattern of the sample containing silica gel and iron as starting materials after laser heating during decompression.
Figure 2: Examples of diffraction patterns collected during the transformation of quartz at high pressure after heating, using a CCD (charge-coupled device) area detector and monochromatic Mo Kα1,2 radiation (rotation anode generator, 18 kW).
Figure 3: a, Calculated total energies (relative to E = −876.000 Ry) of the stishovite, CaCl2, Pnc2 and Pa3 crystal structures for SiO2 as a function of volume.

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Acknowledgements

We thank J. Hu and G. Shen for their help in conducting the X-ray experiments, and N. Dubrovinsky for discussions. This work has been supported by the Swedish Natural Science Research Council (NFR), the Royal Swedish Academy of Sciences, and the Swedish Materials Consortium No. 9 financed by NUTEK, NFR and the Wallenberg Foundation.

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Authors and Affiliations

  1. *Theoretical Geochemistry Program, Institute of Earth Sciences, Uppsala University, S-752 36, Uppsala, Sweden

    L. S. Dubrovinsky, S. K. Saxena & P. Lazor

  2. †Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, S-751 21, Uppsala, Sweden

    R. Ahuja, O. Eriksson & B. Johansson

  3. ‡Theoretical Division, Los Alamos Laboratory, Los Alamos, 87545, New Mexico, USA

    J. M. Wills

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  1. L. S. Dubrovinsky
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Correspondence to S. K. Saxena.

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Dubrovinsky, L., Saxena, S., Lazor, P. et al. Experimental and theoretical identification of a new high-pressure phase of silica. Nature 388, 362–365 (1997). https://doi.org/10.1038/41066

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