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@ARTICLE{Grieshammer:841163,
      author       = {Grieshammer, Steffen and Martin, Manfred},
      title        = {{I}nfluence of defect interactions on the free energy of
                      reduction in pure and doped ceria-hpc},
      journal      = {Journal of materials chemistry / A},
      volume       = {5},
      number       = {19},
      issn         = {2050-7496},
      address      = {London [u.a.]},
      publisher    = {RSC},
      reportid     = {FZJ-2017-08259},
      pages        = {9241 - 9249},
      year         = {2017},
      abstract     = {Ceria is known to release oxygen in reducing atmosphere
                      leading to the formation of small polarons and oxygen
                      vacancies. At high defect concentrations the interactions of
                      defects play a growing role in the thermodynamics of defect
                      formation especially in doped ceria, where mutual
                      interactions between vacancies, dopant ions and localized
                      electrons are present. Here, we simulated the distribution
                      of defects in non-stoichiometric ceria with and without
                      gadolinium doping by Monte Carlo methods based on an ab
                      initio derived pair interaction model. From the simulations
                      we extracted the change of the internal and free energy due
                      to defect interactions. We investigated the influence of the
                      free energy contribution on the reduction of ceria and
                      modelled the relation between non-stoichiometry and oxygen
                      partial pressure. The results are in agreement with
                      experimental data, validating our simulation model and
                      emphasizing the impact of defect interactions on the
                      reduction of pure and doped ceria.},
      cin          = {IEK-12 / JARA-HPC},
      ddc          = {540},
      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:000401316100050},
      doi          = {10.1039/C7TA00056A},
      url          = {https://juser.fz-juelich.de/record/841163},
}