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@ARTICLE{Schultze:867885,
      author       = {Schultze, Tim and Arnold, John P. and Grieshammer, Steffen},
      title        = {{A}b {I}nitio {I}nvestigation of {M}igration {M}echanisms
                      in {L}a {A}patites},
      journal      = {ACS applied energy materials},
      volume       = {2},
      number       = {7},
      issn         = {2574-0962},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2019-06487},
      pages        = {4708 - 4717},
      year         = {2019},
      abstract     = {Lanthanum-apatite structures are promising materials for
                      solid-state electrolytes, exceeding the oxygen ion
                      conductivity of yttria-stabilized zirconia at intermediate
                      temperatures. In recent years, several experimental
                      contributions on La-apatites have been published, however,
                      with divergent results. A comprehensive description of
                      migration in dependence on composition is required to
                      further optimize these materials and to predict the
                      properties of similar structures. In this work, the
                      compositions La9.33Si6O26, La10Si6O27 and La8B2Si6O26 (B =
                      Mg, Ca, Sr, Ba) are investigated by means of density
                      functional theory. Different migration paths are considered,
                      and migration energies are obtained via climbing-image
                      nudged elastic band calculations for both the vacancy and
                      interstitialcy mechanism. Migration inside the highly
                      conductive La-tunnel and in the ab plane between La-tunnels
                      is taken into consideration. Among all investigated B doped
                      compositions, La8Sr2Si6O26 shows a minimum in migration
                      energy along the c-axis for the vacancy and interstitialcy
                      mechanism in agreement with the experimental data.
                      Furthermore, the results indicate that the type of migration
                      mechanism depends on the synthesized composition, while the
                      thermal excitation of defects plays a minor role. From our
                      results, we infer that the activation energy of oxygen ion
                      conductivity is mainly governed by the migration in the ab
                      plane.},
      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 composition, structure and conductivity in interstitial
                      oxygen conductors $(jara0156_20161101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jara0156_20161101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000477074700017},
      doi          = {10.1021/acsaem.9b00226},
      url          = {https://juser.fz-juelich.de/record/867885},
}