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Journal of Materials Science

, Volume 46, Issue 12, pp 4176–4190 | Cite as

Impurity and vacancy segregation at symmetric tilt grain boundaries in Y2O3-doped ZrO2

  • Masato Yoshiya
  • Takashi Oyama
IIB 2010

Abstract

Segregation energies of impurity ions and oxygen vacancies at grain boundaries in Y2O3-doped ZrO2 as calculated from atomistic simulations using energy minimization and Monte Carlo methods are reported. Based on these energies, local defect equilibrium concentrations have been estimated. It is found that it is more energetically favorable for an yttrium ion to be accompanied by an oxygen vacancy at grain boundaries, although decrease in energy when associated with an oxygen vacancy differs from boundary to boundary. The segregation energy for a neutral defect complex consisting of a two yttrium ions and an oxygen vacancy at infinitely dilute concentration is highly correlated with the coordination environment of each site in the vicinity of the grain boundary (GB), and, in turn, GB energy. Although the estimated local equilibrium concentrations of these defects are similar, detailed analysis of the atomic coordination and defect distributions in the vicinity of a GB reveal that defect distributions, especially of oxygen vacancies, are dependent on the characteristics of the particular GB and that segregation in effect reduces lattice strains at the GB. Equilibrium concentration distributions of yttrium at grain boundaries are also given as a function of spatial resolution, and are useful for interpretation of experimental results.

Keywords

Oxygen Vacancy Grain Boundary Coordination Environment Defect Complex Coincidence Site Lattice 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

The authors are grateful for useful discussions with Drs H. Matsubara and C. A. J. Fisher at the Japan Fine Ceramics Center and Prof. K. Matsunaga at Kyoto University. This study is in part supported by Grant-in-Aid for Scientific Research on Priority Areas “Atomic Scale Modification” (No. 474) from the Ministry of Education, Culture, Sports, Science and Technology, Japan.

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Nanostructure Research LaboratoryJapan Fine Ceramics CenterNagoyaJapan
  2. 2.Department of Adaptive Machine SystemsOsaka UniversityOsakaJapan
  3. 3.Murata Manufacturing Co., Ltd.KyotoJapan

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