Investigation of hydrogen interaction with defects in zirconia


Investigation of hydrogen interaction with defects in zirconia

Melikhova, O.; Kuriplach, J.; Cizek, J.; Prochazka, I.; Brauer, G.; Anwand, W.

Defect studies of a ZrO2 + 9 mol. % Y2O3 single crystal were performed in this work using a high resolution positron lifetime spectroscopy combined with slow positron implantation spectroscopy. In order to elucidate the nature of positron trapping sites observed experimentally, the structural relaxations of several types of vacancy-like defects in zirconia were performed and positron characteristics for them were calculated. Relaxed atomic configurations of studied defects were obtained by means of ab initio pseudopotential method within the supercell approach. Theoretical calculations indicated that neither oxygen vacancies nor their neutral complexes with substitute yttrium atoms are capable of positron trapping. On the other hand, zirconium vacancies are deep positron traps and are most probably responsible for the saturated positron trapping observed in yttria stabilized zirconia single crystals. However, the calculated positron lifetime for zirconium vacancy is apparently longer than the experimental value corresponding to a single-component spectrum measured for the cubic ZrO2 + 9 mol. % Y2O3 single crystal. It was demonstrated that this effect can be explained by hydrogen trapped in zirconium vacancies. On the basis of structure relaxations, we found that zirconium vacancy – hydrogen complexes represent deep positron traps with the calculated lifetime close to the experimental one. In zirconium vacancy – hydrogen complexes the hydrogen atom forms an O-H bond with one of the nearest neighbour oxygen atoms. The calculated bond length is close to 1 Å.

  • Poster
    Advanced Science Research Symposium “Positron, muon, and other exotic particle beams for materials science and atomic/molecular sciences”, 10.-12.11.2009, Tokai, Japan
  • Open Access Logo Journal of Physics: Conference Series 225(2010), 012035
    DOI: 10.1088/1742-6596/225/1/012035
    Cited 6 times in Scopus

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Publ.-Id: 13433