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@INPROCEEDINGS{Kaghazchi:1048491,
      author       = {Kaghazchi, Payam},
      title        = {{D}esign of {N}ovel {H}igh-{P}erformance {C}athode
                      {M}aterials for {N}a-ion {B}atteries},
      reportid     = {FZJ-2025-04677},
      year         = {2025},
      abstract     = {Sodium-ion batteries (SIBs) are the most promising
                      replacement for lithium-ion batteries (LiBs) owing to the
                      low price and availability of sodium. Cathode materials for
                      SIBs have similarity to those for LIBs, including the most
                      popular type, namely layered metal oxides (NaxMO2). However,
                      capacity and stability of currently known NaxMO2 materials
                      need to be improved to meet the requirement for practical
                      applications. In this work, multiscale modeling approaches
                      combining electrostatic analysis, density functional theory
                      (DFT) calculation, GW approximation [1], thermodynamics
                      consideration, and finite element simulation, have been
                      applied to design novel NaxMO2 materials. It is shown that
                      calculated magnetic moment using DFT with hybrid
                      exchange-correlation functionals can predict redox mechanism
                      (i.e. capacity) of cathode materials [2,3]. Moreover, it is
                      shown that how multiscale-modeling approaches can be used to
                      predict stability of cathode materials. Finally, a combined
                      theoretical/experimental work on design of NaxMO2
                      compositions with high capacity and stability is presented.
                      [1] K Köster and P Kaghazchi, Physical Review B 109 (15),
                      155134 (2024)[2] N. Voronina, JH Yu, HJ Kim, N. Yaqoob, O.
                      Guillon, H. Kim, MG Jung, HG Jung, K. Yazawa, Hi. Yashiro,
                      P. Kaghazchi, and S-T Myung, Advanced Functional Materials
                      33 (5), 2210423 (2023)[3] O. Zhanadilov, S. Baiju, N.
                      Voronina, J-H Yu, A Kim, H-G Jung, K. Ihm, O. Guillon, P.
                      Kaghazchi, S-T Myung, Nano-Micro Letters 16 (1), 1 (2024)},
      month         = {Jan},
      date          = {2025-01-26},
      organization  = {International Conference and Expo on
                       Advanced Ceramics and Composites,
                       Daytona Beach (USA), 26 Jan 2025 - 31
                       Jan 2025},
      subtyp        = {Invited},
      cin          = {IMD-2},
      cid          = {I:(DE-Juel1)IMD-2-20101013},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/1048491},
}