Article | Published:

Transformation pathways of silica under high pressure

Nature Materials volume 5, pages 977981 (2006) | Download Citation

Subjects

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.

Access optionsAccess options

Rent or Buy article

Get time limited or full article access on ReadCube.

from$8.99

All prices are NET prices.

References

  1. 1.

    , , & Transformation of stishovite to a denser phase at lower-mantle pressures. Nature 374, 243–245 (1995).

  2. 2.

    et al. Experimental and theoretical identification of a new high-pressure phase of silica. Nature 388, 362–365 (1997).

  3. 3.

    , , & Pressure-induced Landau-type transition in stishovite. Science 282, 720–724 (1998).

  4. 4.

    , , & Shock amorphization of cristobalite. Science 259, 663–666 (1993).

  5. 5.

    The role of topology and geometry in the irradiation-induced amorphization of network structures. J. Non-Cryst. Solids 182, 27–39 (1995).

  6. 6.

    & Mechanics of transformation-toughening in brittle materials. J. Am. Ceram. Soc. 65, 242–246 (1982).

  7. 7.

    & New pressure-induced transformations of silica at room temperature. Nature 347, 267–269 (1990).

  8. 8.

    , & High-pressure behavior of silica. Rev. Mineral. 29, 41–81 (1994).

  9. 9.

    , , & A new phase and pressure induced amorphization in silica. Phys. Rev. Lett. 80, 2149–2152 (1998).

  10. 10.

    & On the nature of pressure-induced coordination changes in silicate melts and glasses. Geophys. Res. Lett. 14, 1231–1233 (1987).

  11. 11.

    & A new, post-stishovite high-pressure polymorph of silica. Nature 340, 217–220 (1989).

  12. 12.

    & New stishovite-like phase of silica formed by hydrostatic compression of cristobalite. Proc. Jpn Acad. B 73, 85–88 (1997).

  13. 13.

    , , & Infrared-absorption spectra of the high-pressure phases of cristobalite and their coordination numbers of silicon atoms. Solid State Commun. 89, 945–948 (1994).

  14. 14.

    , , & In situ characterization of phase transitions in cristobalite under high pressure by Raman spectroscopy and X-ray diffraction. J. Alloys Compounds 327, 87–95 (2001).

  15. 15.

    , & Raman-spectroscopic study of high-pressure phase transitions in cristobalite. Phys. Chem. Miner. 21, 481–488 (1994).

  16. 16.

    , , & Determination of symmetries and idealized cell parameters for simulated structures. J. Appl. Crystallogr. 32, 413–416 (1999).

  17. 17.

    , , & High pressure polymorphism in silica. Phys. Rev. Lett. 80, 2145–2148 (1998).

  18. 18.

    , , , & Ab initio studies of high-pressure structural transformations in silica. Phys. Rev. B 55, 3465–3471 (1997).

  19. 19.

    et al. Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite. Phys. Rev. B 63, 104106 (2001).

  20. 20.

    , , & Stishovite, SiO2, a very high pressure new mineral from meteor crater, Arizona. J. Geophys. Res. 67, 419–421 (1962).

  21. 21.

    , , & New pressure-induced structural transformations in silica obtained by computer simulation. Nature 339, 209–211 (1989).

  22. 22.

    , , & Polymorphism in silica studied in the local density and generalized-gradient approximations. J. Phys. Condens. Matter 11, 3833–3874 (1999).

  23. 23.

    & Isotropy Subgroups of the 230 Crystallograhic Space Groups (World Scientific, Singapore, 1988).

  24. 24.

    & Cristobalites and topologically-related structures. Acta Crystallogr. B 32, 2923–2936 (1976).

  25. 25.

    , & in Physics Meets Mineralogy—Condensed Matter Physics in Geosciences (eds Aoki, H., Syono, Y. & Hemley, R. J.) 173–204 (Cambridge Univ. Press, Cambridge, England, 2000).

  26. 26.

    , , & High-pressure crystal chemistry and amorphization of alpha-quartz. Solid State Commun. 72, 507–511 (1989).

  27. 27.

    & Structural transformation of quartz at high pressures. Nature 353, 344–346 (1991).

  28. 28.

    , , & New high-pressure transformation in alpha-quartz. Phys. Rev. Lett. 70, 3927–3930 (1993).

  29. 29.

    On the arrangements of ions in crystals. Acta Crystallogr. A 33, 924–927 (1977).

  30. 30.

    , , , & Microstructural observations of α-quartz amorphization. Science 259, 666–669 (1993).

  31. 31.

    , & Numerical simulation of α-quartz under nonhydrostatic compression: memory glass and five-coordinated crystalline phases. Phys. Rev. Lett. 76, 772–775 (1996).

  32. 32.

    , & Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).

  33. 33.

    , & Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B 53, 10441–10444 (1996).

  34. 34.

    & Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993–2006 (1991).

  35. 35.

    & Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: phase transformation and structural disorder. J. Chem. Phys. 118, 1487–1498 (2003).

Download references

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.

Author information

Author notes

    • Liping Huang

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

    • Murat Durandurdu

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

Affiliations

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

    • Liping Huang
    • , Murat Durandurdu
    •  & John Kieffer

Authors

  1. Search for Liping Huang in:

  2. Search for Murat Durandurdu in:

  3. Search for John Kieffer in:

Competing interests

The authors declare no competing financial interests.

Corresponding author

Correspondence to John Kieffer.

About this article

Publication history

Received

Accepted

Published

DOI

https://doi.org/10.1038/nmat1760

Further reading