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Percolation transitions in compressed SiO2 glasses.

A Hasmy1,2, S Ispas3, B Hehlen4

  • 1Laboratoire Charles Coulomb (L2C), CNRS - Université Montpellier, Montpellier, France. anwarhasmy@hotmail.com.

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This summary is machine-generated.

Structural changes in compressed silica glass under pressure occur via percolation transitions. These transitions explain mechanical anomalies and irreversibility, revealing new amorphous states and pathways.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Amorphous-amorphous transformations under pressure are typically explained by local structural changes.
  • The role of scale invariance and critical thresholds in these transformations remains unclear.
  • Understanding these transitions is crucial for materials science and condensed matter physics.

Purpose of the Study:

  • To investigate the mechanism of amorphous-amorphous transformations in compressed silica glass.
  • To determine if these transformations exhibit characteristics similar to true phase transitions.
  • To explore the applicability of percolation theory to pressure-induced structural changes in amorphous materials.

Main Methods:

  • Ab initio-based calculations were employed to simulate compressed silica (SiO2) glass.
  • The study analyzed structural changes from low- to high-density amorphous states.
  • Percolation theory was used to model the emergence of interconnected structural clusters.

Main Results:

  • Structural changes occur through a sequence of percolation transitions, not just local rearrangements.
  • Emergence of long-range percolating clusters of polyhedra (tetrahedra, pentahedra, octahedra) at critical pressures.
  • The mechanism explains mechanical anomalies (e.g., at 3 GPa) and structural irreversibility (beyond 10 GPa).
  • Discovered amorphous structures resemble coesite IV and V crystals, emphasizing the role of SiO5 pentahedra.

Conclusions:

  • Percolation theory provides a robust framework for understanding amorphous-amorphous transformations under pressure.
  • The findings offer insights into the densification process of vitreous silica.
  • This work opens new avenues for predicting unknown amorphous solid and liquid phases.