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@ARTICLE{Grieshammer:886132,
      author       = {Grieshammer, Steffen Paul and Momenzadeh, Leila and Belova,
                      Irina V. and Murch, Graeme E.},
      title        = {{I}onic and thermal conductivity of pure and doped ceria by
                      molecular dynamics},
      journal      = {Solid state ionics},
      volume       = {355},
      issn         = {0167-2738},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2020-04295},
      pages        = {115424 -},
      year         = {2020},
      abstract     = {Numerous parametrizations of pair potentials have been
                      developed to investigate various properties of pure and
                      doped ceria in recent decades. In this paper, we assess
                      frequently applied sets of pair potentials for pure and
                      gadolinia doped ceria with respect to the prediction of the
                      bulk properties lattice parameter, bulk modulus, and thermal
                      expansion coefficient as well as defect properties including
                      defect formation energies, defect interactions and anion
                      migration energy. We furthermore apply molecular dynamics
                      simulations to obtain the thermal and ionic conductivity of
                      the material using the Green-Kubo and electric field
                      methods, respectively. We found that none of the applied
                      potentials is able to reproduce all of the monitored
                      properties correctly. Nonetheless, we provide a
                      recommendation of suitable potential sets for different
                      applications.},
      cin          = {IEK-12},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000576050300011},
      doi          = {10.1016/j.ssi.2020.115424},
      url          = {https://juser.fz-juelich.de/record/886132},
}