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Accommodation of impurities in α-Al2O3, α-Cr2O3and α-Fe2O3

Authors
Journal
Journal of the European Ceramic Society
0955-2219
Publisher
Elsevier
Publication Date
Volume
23
Issue
16
Identifiers
DOI: 10.1016/s0955-2219(03)00101-8
Keywords
  • Al2O3
  • Cr2O3
  • Detect Chemistry
  • Dopants
  • Fe2O3
  • Impurities
  • Simulations

Abstract

Abstract Atomic scale computer simulation was used to predict the mechanisms and energies associated with the accommodation of aliovalent and isovalent dopants in three host oxides with the corundum structure. Here we consider a much more extensive range of dopant ions than has previously been the case. This enables a rigorous comparison of calculated mechanism energetics. From this we predict that divalent ions are charge compensated by oxygen vacancies and tetravalent ions by cation vacancies over the full range of dopant radii. When defect associations are included in the model these conclusions remain valid. At equilibrium, defects resulting from extrinsic dopant solution dominate intrinsic processes, except for the largest dopant cations. Solution reaction energies increase markedly with increasing dopant radius. The behaviour of cluster binding energies is more complex.

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