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@ARTICLE{Schuett:1024909,
      author       = {Schuett, Judith and Kuhn, Antonia S. and
                      Neitzel-Grieshammer, Steffen},
      title        = {{P}redicting the {N}a + ion transport properties of
                      {N}a{SICON} materials using density functional theory and
                      {K}inetic {M}onte {C}arlo},
      journal      = {Journal of materials chemistry / A},
      volume       = {11},
      number       = {16},
      issn         = {2050-7488},
      address      = {London ˜[u.a.]œ},
      publisher    = {RSC},
      reportid     = {FZJ-2024-02559},
      pages        = {9160 - 9177},
      year         = {2023},
      abstract     = {The efficiency of all-solid-state Na+ ion batteries
                      crucially depends on the applied electrolyte, among which
                      sodium super ionic conductors (NaSICONs) show high ionic
                      conductivities. However, the experimental data on ionic
                      conductivities available in the literature vary by several
                      orders of magnitude depending on composition and sample
                      preparation. Hence, a comprehensive understanding of Na+
                      transport properties is still lacking. In this study, we
                      investigate the multi-cationic NaSICONs Na1+xM2SixP3−xO12
                      (with M = Zr4+, Hf4+, Sn4+, and 0 ≤ x ≤ 3) by combining
                      state-of-the-art computational tools, namely density
                      functional theory calculations to analyse the structure at
                      the atomic level and Kinetic Monte Carlo simulations to
                      study the ion transport on the macroscopic level. The
                      results show that there is no simple correlation between
                      structural properties and the Na+ ion transport as often
                      described in the literature. Rather the interplay of the
                      ratio of unoccupied to occupied charge carrier sites,
                      interactions between Na+ ions and adjacent cations, and Na+
                      migration barriers, which are influenced by both the
                      M-cation and the degree of substitution, must be considered.
                      Our study provides a detailed picture of the complex ion
                      transport in NaSICONs of variable composition.},
      cin          = {IEK-12},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000969590000001},
      doi          = {10.1039/D3TA00440F},
      url          = {https://juser.fz-juelich.de/record/1024909},
}