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First-principles molecular dynamics simulations reveal that the high oxygen conductivity in bismuth oxide (Bi(2)O(3)) is linked to its disordered oxygen sublattice. Long simulation times are crucial for accurately modeling this structure and oxygen diffusion.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Bismuth oxide (Bi(2)O(3)) exhibits a cubic delta-phase (δ-Bi(2)O(3)) at elevated temperatures.
  • The high oxygen conductivity of δ-Bi(2)O(3) is hypothesized to stem from a disordered oxygen sublattice.

Purpose of the Study:

  • To investigate the relationship between the disordered oxygen sublattice and oxygen conductivity in δ-Bi(2)O(3).
  • To determine the necessary simulation time for accurately reconstructing the disordered structure and oxygen diffusivity using first-principles molecular dynamics (FPMD).

Main Methods:

  • Employed first-principles molecular dynamics (FPMD) simulations.
  • Conducted simulations up to 1 nanosecond (ns) to ensure convergence.
  • Focused on the convergence of the average structure and oxygen diffusivity with simulation time.

Main Results:

  • Achieved a simulation time of 1 ns, providing sufficient duration for structural and diffusional convergence.
  • The simulated average structure and oxygen diffusivity closely matched experimental findings.
  • Demonstrated the critical role of extended simulation times in accurately capturing the behavior of disordered systems.

Conclusions:

  • The study validates the link between oxygen sublattice disorder and high oxygen conductivity in δ-Bi(2)O(3).
  • Confirms that first-principles molecular dynamics simulations, with adequate time scales, can reliably reproduce experimental observations for complex oxide structures.
  • Highlights the importance of simulation time convergence for accurate computational materials science studies.