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

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Abstract

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.

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Authors and Affiliations

  1. Department of Experimental Sciences, Jaume I Universitat de Castelló, Apartat 242, 12080, Castelló, Spain

    J. Andrés, A. Beltrán & V. Moliner

  2. Department of Chemistry, Federal University of Sao Carlos, 131560, Sao Carlos, Brazil

    E. Longo

Authors
  1. J. Andrés
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  2. A. Beltrán
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  3. V. Moliner
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  4. E. Longo
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Andrés, J., Beltrán, A., Moliner, V. et al. Simulation of ionic crystals: calculation of Madelung potentials for stabilized zirconia. J Mater Sci 30, 4852–4856 (1995). https://doi.org/10.1007/BF01154494

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  • DOI: https://doi.org/10.1007/BF01154494

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