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@ARTICLE{Hirschfeld:19952,
      author       = {Hirschfeld, J.A. and Lustfeld, H.},
      title        = {{F}irst-principles study and modeling of strain-dependent
                      ionic migration in {Z}r{O}(2)},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {22},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-19952},
      pages        = {224308},
      year         = {2011},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Electrolytes with high ionic conductivity at lower
                      temperatures are the prerequisite for the success of Solid
                      Oxide Fuel Cells (SOFC). One promising candidate is doped
                      zirconia. In the past its ionic conductivity has mainly been
                      increased by decreasing its thickness. However, the
                      influence of the thickness is only linear, whereas the
                      impact of migration barriers is exponential. Therefore
                      understanding the oxygen transport in doped zirconia is of
                      fundamental importance. In this work we pursue the approach
                      of the strain dependent ionic migration in zirconia. We
                      investigate how the migration barriers for oxygen ions
                      respond to a change of the atomic strain. We employ the
                      method of Density Functional Theory (DFT) calculations to
                      relax the atomic configurations to the ground state. In
                      connection with the Nudged Elastic Band (NEB) method we
                      obtain the migration barrier of the oxygen ion jumps in
                      zirconia for a given lattice constant. Similar to other
                      publications we observe a decrease in the migration barrier
                      for expansive strain, but in addition we also find a
                      migration barrier decrease for high compressive strains
                      beyond a maximal height of the migration barrier at an
                      intermediate compressive strain. We present a simple
                      analytic model which, by using interactions of the
                      Lennard-Jones type, gives an explanation for this behavior.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000298556700005},
      doi          = {10.1103/PhysRevB.84.224308},
      url          = {https://juser.fz-juelich.de/record/19952},
}