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@ARTICLE{Bger:1032477,
      author       = {Böger, Thorben and Bernges, Tim and Agne, Matthias T. and
                      Canepa, Pieremanuele and Tietz, Frank and Zeier, Wolfgang
                      G.},
      title        = {{O}n the {T}hermal {C}onductivity and {L}ocal {L}attice
                      {D}ynamical {P}roperties of {NASICON} {S}olid
                      {E}lectrolytes},
      journal      = {Journal of the American Chemical Society},
      volume       = {146},
      number       = {47},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2024-06270},
      pages        = {32678 - 32688},
      year         = {2024},
      note         = {Funded by the European Union (ERC, DIONISOS, 101123802),
                      Deutsche Forschungsgemeinschaft (DFG) under project number
                      459785385},
      abstract     = {The recent development of solid-state batteries brings them
                      closer to commercialization and raises the need for heat
                      management. The NASICON material class
                      ($Na_{1+x}Zr_2P_xSi_{3–x}O_{12}$ with 0 ≤ x ≤ 3) is
                      one of the most promising families of solid electrolytes for
                      sodium solid-state batteries. While extensive research has
                      been conducted to improve the ionic conductivity of this
                      material class, knowledge of thermal conductivity is scarce.
                      At the same time, the material’s ability to dissipate heat
                      is expected to play a pivotal role in determining efficiency
                      and safety, both on a battery pack and local component
                      level. Dissipation of heat, which was, for instance,
                      generated during battery operation, is important to keep the
                      battery at its optimal operating temperature and avoid
                      accelerated degradation of battery materials at interfaces.
                      In this study, the thermal conductivity of $NaZr_2P_3O_{12}$
                      and $Na_4Zr_2Si_3O_{12}$ is investigated in a wide
                      temperature range from 2 to 773 K accompanied by in-depth
                      lattice dynamical characterizations to understand underlying
                      mechanisms and the striking difference in their
                      low-temperature thermal conductivity. Consistently low
                      thermal conductivities are observed, which can be explained
                      by the strong suppression of propagating phonon transport
                      through the structural complexity and the intrinsic
                      anharmonicity of NASICONs. The associated low-frequency
                      sodium ion vibrations lead to the emergence of local
                      random-walk heat transport contributions via so-called
                      diffusons. In addition, the importance of lattice dynamics
                      in the discussion of ionic transport as well as the
                      relevance of bonding characteristics typical for mobile ions
                      on thermal transport, is highlighted.},
      cin          = {IMD-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IMD-4-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {39537339},
      UT           = {WOS:001354941200001},
      doi          = {10.1021/jacs.4c12034},
      url          = {https://juser.fz-juelich.de/record/1032477},
}