About: Investigation of interaction of hydrogen with defects in zirconia (contrib. 1216-W07-10)     Goto   Sponge   NotDistinct   Permalink

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  • We study theoretically hydrogen incorporated into several positions in the zirconia cubic and tetragonal lattices. These are positions in the interstitial space and in the zirconium vacancy (VZr). We examine the structure of such configurations and for VZr-related defects we also calculate selected positron characteristics in order to assess their capability of trapping positrons. It is shown that hydrogen atoms do not prefer to stay in the center of the largest interstitial space nor of VZr and they rather tend to create bonds with neighboring oxygen atoms. The positron lifetime of the VZr+1H complex is shorter than that for on-decorated VZr and positron trapping in VZr+1H complexes could, in principle, explain experimental lifetime data.
  • We study theoretically hydrogen incorporated into several positions in the zirconia cubic and tetragonal lattices. These are positions in the interstitial space and in the zirconium vacancy (VZr). We examine the structure of such configurations and for VZr-related defects we also calculate selected positron characteristics in order to assess their capability of trapping positrons. It is shown that hydrogen atoms do not prefer to stay in the center of the largest interstitial space nor of VZr and they rather tend to create bonds with neighboring oxygen atoms. The positron lifetime of the VZr+1H complex is shorter than that for on-decorated VZr and positron trapping in VZr+1H complexes could, in principle, explain experimental lifetime data. (en)
Title
  • Investigation of interaction of hydrogen with defects in zirconia (contrib. 1216-W07-10)
  • Investigation of interaction of hydrogen with defects in zirconia (contrib. 1216-W07-10) (en)
skos:prefLabel
  • Investigation of interaction of hydrogen with defects in zirconia (contrib. 1216-W07-10)
  • Investigation of interaction of hydrogen with defects in zirconia (contrib. 1216-W07-10) (en)
skos:notation
  • RIV/00216208:11320/10:10069897!RIV13-AV0-11320___
http://linked.open...avai/riv/aktivita
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  • P(KJB101120906), P(OC 165), Z(MSM0021620834)
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  • 264823
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  • RIV/00216208:11320/10:10069897
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  • zirconia; defects; hydrogen (en)
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  • [DD6170E94FCB]
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  • Anwand, Wolfgang
  • Brauer, Gerhard
  • Kuriplach, Jan
  • Melikhova, Oksana
  • Procházka, Ivan
  • Čížek, Jakub
http://linked.open...n/vavai/riv/zamer
http://localhost/t...ganizacniJednotka
  • 11320
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