Lattice Models and Cluster Expansions for the Prediction of Oxide Phase Diagrams and Defect Arrangements

  • G. Ceder
  • P. D. Tepesch
  • G. D. Garbulsky
  • A. F. Kohan


First-principles quantum mechanics can be combined with a lattice model cluster expansion to predict the arrangement and configurational entropy of defects in concentrated solid solutions. We demonstrate that for the CaO-MgO system, the effective interactions in the cluster expansion can be computed accurately from first-principles. In systems in which substitutional disorder on the cation and anion sublattices is coupled through charge compensation, two coupled binary expansions can be used. This is applied to the Gd2O3-ZrO2 system. Even with the strong electrostatic contribution to the configurational energy, a short-range cluster expansion accurately models the energetics of these ionic materials.


Lattice Model Cluster Expansion Cation Sublattice Anion Sublattice Pyrochlore Structure 
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Copyright information

© Plenum Press, New York 1996

Authors and Affiliations

  • G. Ceder
    • 1
  • P. D. Tepesch
    • 1
  • G. D. Garbulsky
    • 1
  • A. F. Kohan
    • 1
  1. 1.Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

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