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Estimate of the solubility of titanium in beryllium oxide based on quantum-chemical calculations

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Abstract

The maximum solubility of titanium in BeO is estimated on the basis of calculations of the formation enthalpy of beryllium oxide, doped with titanium, performed using quantum-chemical calculations within the framework of the DFT theory. Amethod for estimating numerically the maximum solubility of impurities in crystals is examined for beryllium oxide doped with titanium. The method is based on using the results of nonempirical quantum-chemical calculations. The method can be used to estimate the maximum solubility of diverse impurities in inorganic compounds and ceramic materials based on these compounds.

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Authors and Affiliations

  1. Ural State Technical University-Ural Polytechnical Institute, Ekaterinburg, Russia

    Yu. N. Makurin, M. A. Gorbunova, V. S. Kiiko, I. R. Shein & A. L. Ivanovskii

  2. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russia

    Yu. N. Makurin, M. A. Gorbunova, V. S. Kiiko, I. R. Shein & A. L. Ivanovskii

Authors
  1. Yu. N. Makurin
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  2. M. A. Gorbunova
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  3. V. S. Kiiko
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  4. I. R. Shein
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  5. A. L. Ivanovskii
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Translated from Steklo i Keramika, No. 12, pp. 24–25, December, 2007.

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Makurin, Y.N., Gorbunova, M.A., Kiiko, V.S. et al. Estimate of the solubility of titanium in beryllium oxide based on quantum-chemical calculations. Glass Ceram 64, 439–441 (2007). https://doi.org/10.1007/s10717-007-0108-2

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  • DOI: https://doi.org/10.1007/s10717-007-0108-2

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