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Investigation of Interaction of Hydrogen with Defects in Zirconia

Published online by Cambridge University Press:  31 January 2011

Oksana Melikhova ,
Jan Kuriplach ,
Jakub Cizek ,
Ivan Prochazka ,
Gerhard Brauer  and
Wolfgang Anwand
Oksana Melikhova
Affiliation:
oksivmel@yahoo.com, Charles University, Low Temperatures, Prague, Czech Republic
Jan Kuriplach
Affiliation:
jan.kuriplach@mff.cuni.cz, Charles University, Low Temperatures, Prague, Czech Republic
Jakub Cizek
Affiliation:
jakub.cizek@mff.cuni.cz, United States
Ivan Prochazka
Affiliation:
ivan.prochazka@mff.cuni.cz, United States
Gerhard Brauer
Affiliation:
g.brauer@fzd.de, Forschungszentrum Dresden-Rossendorf, Institut für Strahlenphysik, Dresden, Germany
Wolfgang Anwand
Affiliation:
w.anwand@fzd.de, United States
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Abstract

In the present work 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 non-decorated VZr and positron trapping in VZr+1H complexes could, in principle, explain experimental lifetime data.

Keywords

Hoxidedefects
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W07-10
Copyright
Copyright © Materials Research Society 2010

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