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@ARTICLE{Connor:905147,
      author       = {Connor, Timothy and Cheong, Oskar and Bornhake, Thomas and
                      Shad, Alison C. and Tesch, Rebekka and Sun, Mengli and He,
                      Zhengda and Bukayemsky, Andrey and Vinograd, Victor L. and
                      Finkeldei, Sarah C. and Kowalski, Piotr},
      title        = {{P}yrochlore {C}ompounds {F}rom {A}tomistic {S}imulations},
      journal      = {Frontiers in Chemistry},
      volume       = {9},
      issn         = {2296-2646},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2022-00439},
      pages        = {733321},
      year         = {2021},
      abstract     = {Pyrochlore compounds (A2B2O7) have a large applicability in
                      various branches of science and technology. These materials
                      are considered for use as effective ionic conductors for
                      solid state batteries or as matrices for immobilization of
                      actinide elements, amongst many other applications. In this
                      contribution we discuss the simulation-based effort made in
                      the Institute of Energy and Climate Research at
                      Forschungszentrum Jülich and partner institutions regarding
                      reliable computation of properties of pyrochlore and defect
                      fluorite compounds. In the scope of this contribution, we
                      focus on the investigation of dopant incorporation, defect
                      formation and anion migration, as well as understanding of
                      order-disorder transitions in these compounds. We present
                      new, accurate simulated data on incorporation of U, Np, Pu,
                      Am and Cm actinide elements into pyrochlores, activation
                      energies for oxygen migration and radiation damage-induced
                      structural changes in these materials. All the discussed
                      simulation results are combined with available experimental
                      data to provide a reliable description of properties of
                      investigated materials. We demonstrate that a synergy of
                      computed and experimental data leads to a superior
                      characterization of pyrochlores, which could not be easily
                      achieved by either of these methods when applied
                      separately.},
      cin          = {IEK-13},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34805088},
      UT           = {WOS:000719822900001},
      doi          = {10.3389/fchem.2021.733321},
      url          = {https://juser.fz-juelich.de/record/905147},
}