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@ARTICLE{Grieshammer:841165,
      author       = {Grieshammer, S. and Martin, M.},
      title        = {{E}ntropies of defect association in ceria from first
                      principles},
      journal      = {Physical chemistry, chemical physics},
      volume       = {19},
      number       = {43},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-08261},
      pages        = {29625 - 29628},
      year         = {2017},
      abstract     = {Defects and their interactions play a crucial role for the
                      properties of solid state materials. While energies of
                      defect formation and defect interaction are commonly
                      calculated from first principles, calculations of
                      corresponding vibrational entropies in solids are less
                      common due to the high computational demand. This is in
                      particular true for defect pairs as the existence of
                      multiple defects lowers the symmetry of the cell. Here, we
                      determine the entropies of association of defects in doped
                      cerium oxide by density functional theory and phonon
                      calculations. We estimate the importance of the entropic
                      contribution in the constant volume and constant pressure
                      case and address the limitations of the calculations. The
                      small values of the calculated entropies render the accurate
                      determination difficult. However, even small entropy
                      contributions could have a significant influence on defect
                      interactions and ordering at high temperature.},
      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)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29083426},
      UT           = {WOS:000414773100065},
      doi          = {10.1039/C7CP03817H},
      url          = {https://juser.fz-juelich.de/record/841165},
}