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First-order amorphous-amorphous transformation in silica

Lacks1

  • 1Department of Chemical Engineering, Tulane University, New Orleans, Louisiana 70118, USA.

Physical Review Letters
|September 16, 2000
PubMed
Summary

Molecular simulations reveal a pressure-induced amorphous-amorphous transformation in silicon dioxide (SiO2). This transformation, similar to that in water (H2O), occurs via spinodal decomposition at low temperatures and a first-order transition at higher temperatures.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Geophysics

Background:

  • Silicon dioxide (SiO2) exhibits complex phase behavior under pressure.
  • Amorphous materials can undergo transformations analogous to crystalline phase transitions.
  • Previous experimental studies on SiO2 under pressure have yielded varied results.

Purpose of the Study:

  • To predict the high-pressure phase behavior of amorphous SiO2 using molecular simulations.
  • To elucidate the mechanism of amorphous-amorphous transformations in SiO2.
  • To reconcile previous experimental observations with theoretical predictions.

Main Methods:

  • Performing molecular dynamics simulations of SiO2 under varying pressure conditions.
  • Analyzing structural changes and transformation pathways.

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  • Comparing simulation results with existing experimental data.

    • Main Results:

    • A first-order amorphous-amorphous transformation is predicted in SiO2 at high pressures.
    • At lower temperatures, this transformation is kinetically hindered, leading to spinodal decomposition.
    • At higher temperatures, the predicted first-order transformation is expected to be observable.

    Conclusions:

    • The study identifies two distinct pathways for amorphous-amorphous transformation in SiO2 under pressure.
    • Previous experiments likely observed the spinodal decomposition pathway.
    • Future high-temperature experiments are recommended to confirm the predicted first-order transformation.