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Transformation pathways of silica under high pressure

Nature Materials volume 5, pages 977–981 (2006)Cite this article

Abstract

Network-forming oxides with rigid polyhedral building blocks often possess significant capacity for densification under pressure owing to their open structures. The high-pressure behaviour of these oxides is key to the mechanical properties of engineering materials and geological processes in the Earth’s interior. Concurrent molecular-dynamics simulations and first-principles calculations reveal that this densification follows a ubiquitous two-stage mechanism. First, a compact high-symmetry anion sublattice forms, as controlled by strong repulsion between the large oxygen anions, and second, cations redistribute onto the newly created interstices. The same mechanism is observed for two different polymorphs of silica, and in the particular case of cristobalite, is corroborated by the experimental finding of a previously unidentified metastable phase. Our simulations not only clarify the nature of this phase, but also identify its occurrence as key evidence in support of this densification mechanism.

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Figure 1: Density and structural evolution of cristobalite silica under pressure.
Figure 2: Structural and dynamical properties of simulated structures at 0, 20 and 25 GPa.
Figure 3: Calculated total energies as a function of volume for α-cristobalite, X-I phase and stishovite.
Figure 4: Transformation mechanisms.

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Acknowledgements

L.H. is grateful to R. Hundt for discussions on determining the symmetries of the simulated structures. This work was supported by the National Institute of Standards and Technology and the National Science Foundation.

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Author notes

  1. Liping Huang

    Present address: Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina, 27695, USA

  2. Murat Durandurdu

    Present address: Department of Physics, University of Texas at El Paso, El Paso, Texas, 79968, USA

Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, 48109-2136, USA

    Liping Huang, Murat Durandurdu & John Kieffer

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Correspondence to John Kieffer.

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Huang, L., Durandurdu, M. & Kieffer, J. Transformation pathways of silica under high pressure. Nature Mater 5, 977–981 (2006). https://doi.org/10.1038/nmat1760

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