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Structure of liquid GeO2 from a computer simulation model.

Gonzalo Gutiérrez1, José Rogan

  • 1Departamento de Física, Universidad de Santiago de Chile, Casilla 307, Santiago 2, Chile. ggutierr@lauca.usach.cl

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|April 20, 2004
PubMed
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Molecular dynamics simulations reveal that liquid germanium dioxide (GeO2) features distorted tetrahedra, similar to amorphous GeO2. A potential liquid-liquid phase transition is suggested at higher pressures.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Understanding the structural properties of liquid germanium dioxide (GeO2) is crucial for its applications in materials science.
  • Previous studies have explored liquid silica, providing a basis for comparison with liquid GeO2.

Purpose of the Study:

  • To investigate the structural characteristics of liquid GeO2 under varying pressure and temperature conditions.
  • To compare the structural order in liquid GeO2 with that of liquid silica.
  • To explore the possibility of a liquid-liquid phase transition in GeO2.

Main Methods:

  • Molecular dynamics (MD) simulations were employed using a pairwise potential.
  • Simulations were conducted in the microcanonical ensemble with up to 576 particles.

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  • System conditions included 21 densities (pressures from -2 to 30 GPa) and temperatures of 1500 K and 3000 K.

    • Main Results:

    • At zero pressure, liquid GeO2 exhibits short-range order dominated by distorted Ge(O(1/2))(4) tetrahedra, linked primarily through corners.
    • The Ge-O-Ge angle is approximately 130 degrees, mirroring the amorphous phase.
    • A volume collapse in the pressure-volume curve between 4-8 GPa suggests a potential liquid-liquid phase transition.

    Conclusions:

    • Liquid GeO2 shares structural similarities with its amorphous counterpart, characterized by tetrahedral units.
    • The observed volume collapse indicates a possible pressure-induced liquid-liquid phase transition in GeO2.
    • Further research is warranted to confirm the phase transition and its implications.