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Faster grain-boundary diffusion with a higher activation enthalpy than bulk diffusion in ionic space-charge layers.

Timon F Kielgas1, Roger A De Souza1

  • 1Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany. desouza@pc.rwth-aachen.de.

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Summary

Faster cation diffusion in perovskites occurs along grain boundaries. This study shows, using simulations, that a ratio (r) greater than 1 for diffusion enthalpies is possible, challenging previous assumptions and offering new insights into material transport.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Materials Science

Background:

  • Acceptor-doped ABO3 perovskite-type oxides exhibit faster cation diffusion along grain boundaries.
  • Experimental data suggests the ratio of activation enthalpies (r = ΔHgb/ΔHb) ranges from 0.7 to 1.3, with significant error margins.
  • Previous continuum simulations indicated that cation-vacancy accumulation at grain boundaries leads to faster diffusion, with r approaching but not exceeding unity.

Purpose of the Study:

  • To demonstrate through continuum simulations that a ratio r > 1 is achievable for faster cation diffusion along grain boundaries in acceptor-doped perovskites.
  • To investigate the conditions under which r > 1 can be observed.
  • To discuss challenges related to experimental verification of these findings.

Main Methods:

  • Utilized continuum simulations to model cation diffusion in a two-dimensional bicrystal geometry.
  • Solved Poisson's equation to account for space-charge effects at grain boundaries.
  • Solved the diffusion equation considering two diffusion mechanisms: isolated cation vacancies and cation-anion defect associates.

Main Results:

  • Demonstrated that r > 1 is possible when faster diffusion along grain boundaries is dominated by slower isolated cation vacancies, while bulk diffusion is governed by faster defect associates.
  • Observed that isolated cation vacancies accumulate within negative space-charge layers, whereas neutral defect associates remain unaffected.
  • Identified specific conditions favoring the observation of r > 1.

Conclusions:

  • The study provides a theoretical framework for achieving faster grain-boundary cation diffusion (r > 1) in acceptor-doped perovskites.
  • Highlights the critical role of competing diffusion mechanisms and defect accumulation in space-charge layers.
  • Suggests that experimental confirmation requires careful consideration of these competing factors and potential challenges.