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@ARTICLE{Sun:889831,
      author       = {Sun, Mengli and Stackhouse, Joshua and Kowalski, Piotr M.},
      title        = {{T}he +2 oxidation state of {C}r incorporated into the
                      crystal lattice of {UO}2},
      journal      = {Communications materials},
      volume       = {1},
      number       = {1},
      issn         = {2662-4443},
      address      = {London},
      publisher    = {Springer Nature},
      reportid     = {FZJ-2021-00439},
      pages        = {13},
      year         = {2020},
      abstract     = {Doping by Cr is used to improve the performance of uranium
                      dioxide (UO2)-based nuclear fuel. However, the mechanism of
                      structural incorporation of Cr remains unclear. Here, in
                      order to understand this process on the atomic scale and the
                      redox state of Cr in UO2-based nuclear fuel, we performed
                      intensive ab initio atomistic simulations of the Cr doped
                      UO2 matrix. We unexpectedly found that Cr in UO2 exists as
                      Cr2+ species and not as the widely claimed Cr3+. We
                      re-evaluated previously published x-ray absorption near edge
                      structure spectroscopy data and confirmed the computed redox
                      state of Cr. Thermodynamic consideration shows that the
                      favorable structural arrangement of Cr in UO2 is given by a
                      pair of associated Cr2+ and oxygen vacancy. The realism of
                      this doping mechanism is further demonstrated by a match to
                      the measured maximum Cr solubility and small lattice
                      contraction.},
      cin          = {IEK-13 / JARA-HPC},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / $I:(DE-82)080012_20140620$},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113) / Atomistic modeling of radionuclide-bearing
                      materials for safe management of high level nuclear waste.
                      $(jiek61_20181101)$},
      pid          = {G:(DE-HGF)POF3-113 / $G:(DE-Juel1)jiek61_20181101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000610563400001},
      doi          = {10.1038/s43246-020-0014-5},
      url          = {https://juser.fz-juelich.de/record/889831},
}