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Correlation effect for dynamics in silica liquid.

P K Hung1, N T T Ha, N V Hong

  • 1Department of Computational Physics, Hanoi University of Science and Technology, 1 Đại Cồ Viẹt, Hanoi, Vietnam. pkhung@fpt.vn

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|December 11, 2012
PubMed
Summary
This summary is machine-generated.

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Diffusion in silica liquid occurs via bond-breaking and reformation (SiO(x)→SiO(x±1)). This localized process causes heterogeneous dynamics and slows down movement near the glass transition point.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Understanding diffusion mechanisms in silica liquid is crucial for materials science.
  • Previous studies have not fully elucidated the role of structural unit evolution in silica diffusion.

Purpose of the Study:

  • To numerically investigate the diffusion mechanism in silica liquid.
  • To examine the evolution of silicon-oxygen structural units (SiO(x)) at high temperatures.
  • To establish a relationship between structural unit transitions and diffusion coefficients.

Main Methods:

  • Molecular dynamics simulations were employed to study silica liquid.
  • The evolution of SiO(x) units (x=4-6) was tracked over time at temperatures ranging from 3000 to 4500 K.

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  • An expression for the diffusion coefficient was derived based on simulation data.

    • Main Results:

    • Diffusivity in silica is driven by SiO(x)→SiO(x±1) transitions, involving bond breaking and reformation.
    • These transitions lead to collective Si particle movement but are localized, causing heterogeneous dynamics.
    • Dynamics slowdown is attributed to non-four-coordinated units and correlation effects, dependent on transition fractions and localization.

    Conclusions:

    • The diffusion mechanism in silica liquid is characterized by localized SiO(x)→SiO(x±1) transitions.
    • Strong localization of these transitions explains heterogeneous dynamics and dynamics slowdown near the glass-transition point.
    • The findings support the hypothesis that localized structural dynamics govern anomalous behavior in silica glass.