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@ARTICLE{Grieshammer:861958,
      author       = {Grieshammer, Steffen and Eisele, Sebastian and Koettgen,
                      Julius},
      title        = {{M}odeling {O}xygen {I}on {M}igration in the {C}e{O} 2
                      –{Z}r{O} 2 –{Y} 2 {O} 3 {S}olid {S}olution},
      journal      = {The journal of physical chemistry / C C, Nanomaterials and
                      interfaces},
      volume       = {122},
      number       = {33},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.66306},
      reportid     = {FZJ-2019-02363},
      pages        = {18809 - 18817},
      year         = {2018},
      abstract     = {Zirconium doping in cerium oxide, as a result of
                      intentional material engineering or unintentional
                      impurities, impacts material properties like reduction
                      behavior and defect migration. In this study, we investigate
                      the influence of zirconium doping on the conductivity of
                      yttrium doped ceria using DFT+U calculations. We calculate
                      the migration energies of oxygen ions for different jump
                      environments containing yttrium and zirconium ions and
                      compare the results to a simplified migration energy model.
                      The small zirconium ions lead to strong distortions of the
                      lattice, which results in deviation between calculated and
                      modeled energies. Both the calculated and the modeled
                      migration energies are used in kinetic Monte Carlo
                      simulations to obtain the ionic conductivity for various
                      dopant fractions. We identify three major influences on the
                      ionic conductivity: the trapping of oxygen vacancies by
                      dopant ions, the blocking effect, which alters the migration
                      barriers around defects, and the lattice contraction due to
                      zirconium doping.},
      cin          = {IEK-12 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-12-20141217 / $I:(DE-82)080012_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) / Ab-initio study
                      of structure, conductivity and thermodynamics of doped and
                      non-stoichiometric ceria $(jara0035_20141101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jara0035_20141101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000442960300004},
      doi          = {10.1021/acs.jpcc.8b04361},
      url          = {https://juser.fz-juelich.de/record/861958},
}