Journal of Materials Science

, Volume 30, Issue 19, pp 4852–4856 | Cite as

Simulation of ionic crystals: calculation of Madelung potentials for stabilized zirconia

  • J. Andrés
  • A. Beltrán
  • V. Moliner
  • E. Longo


By assuming complete ionicity, a theoretical study of structure and energetics in zirconias stabilized by the addition of Y2O3 or MgO, has been reported. The simulation was carried out using the Ewald summation technique. The results indicate that the cubic structures of these ionic crystals are metastable and they transform without an energy barrier to a pseudomonoclinic or tetragonal structure.


Polymer Zirconia Energy Barrier Y2O3 Tetragonal Structure 
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Copyright information

© Chapman & Hall 1995

Authors and Affiliations

  • J. Andrés
    • 1
  • A. Beltrán
    • 1
  • V. Moliner
    • 1
  • E. Longo
    • 2
  1. 1.Department of Experimental SciencesJaume I Universitat de CastellóCastellóSpain
  2. 2.Department of ChemistryFederal University of Sao CarlosSao CarlosBrazil

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