% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Kowalski:891533,
      author       = {Kowalski, Piotr and He, Zhengda and Cheong, Oskar},
      title        = {{E}lectrode and {E}lectrolyte {M}aterials {F}rom
                      {A}tomistic {S}imulations: {P}roperties of {L}ix{FEPO}4
                      {E}lectrode and {Z}ircon-{B}ased {I}onic {C}onductors},
      journal      = {Frontiers in energy research},
      volume       = {9},
      issn         = {2296-598X},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2021-01586},
      pages        = {653542},
      year         = {2021},
      abstract     = {LixFePO4 orthophosphates and fluorite- and pyrochlore-type
                      zirconate materials are widely considered as functional
                      compounds in energy storage devices, either as electrode or
                      solid state electrolyte. These ceramic materials show
                      enhanced cation exchange and anion conductivity properties
                      that makes them attractive for various energy applications.
                      In this contribution we discuss thermodynamic properties of
                      LixFePO4 and yttria-stabilized zirconia compounds, including
                      formation enthalpies, stability, and solubility limits. We
                      found that at ambient conditions LixFePO4 has a large
                      miscibility gap, which is consistent with existing
                      experimental evidence. We show that cubic zirconia becomes
                      stabilized with Y content of $~8\%,$ which is in line with
                      experimental observations. The computed activation energy of
                      0.92eV and ionic conductivity for oxygen diffusion in
                      yttria-stabilized zirconia are also in line with the
                      measured data, which shows that atomistic modeling can be
                      applied for accurate prediction of key materials properties.
                      We discuss these results with the existing simulation-based
                      data on these materials produced by our group over the last
                      decade. Last, but not least, we discuss similarities of the
                      considered compounds in considering them as materials for
                      energy storage and radiation damage resistant matrices for
                      immobilization of radionuclides.},
      cin          = {IEK-13 / JARA-ENERGY / JARA-HPC},
      ddc          = {333.7},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / $I:(DE-82)080011_20140620$ /
                      I:(DE-Juel1)VDB1346},
      pnm          = {122 - Elektrochemische Energiespeicherung (POF4-122)},
      pid          = {G:(DE-HGF)POF4-122},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000639424900001},
      doi          = {10.3389/fenrg.2021.653542},
      url          = {https://juser.fz-juelich.de/record/891533},
}