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@ARTICLE{Ji:862134,
      author       = {Ji, Yaqi and Kowalski, Piotr and Kegler, Philip and
                      Huittinen, Nina and Marks, Nigel A. and Vinograd, Victor and
                      Arinicheva, Yulia and Neumeier, Stefan and Bosbach, Dirk},
      title        = {{R}are-{E}arth {O}rthophosphates {F}rom {A}tomistic
                      {S}imulations},
      journal      = {Frontiers in Chemistry},
      volume       = {7},
      issn         = {2296-2646},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2019-02488},
      pages        = {197},
      year         = {2019},
      abstract     = {Lanthanide phosphates (LnPO4) are considered as a potential
                      nuclear waste form for immobilization of Pu and minor
                      actinides (Np, Am, and Cm). In that respect, in the recent
                      years we have applied advanced atomistic simulation methods
                      to investigate various properties of these materials on the
                      atomic scale. In particular, we computed several structural,
                      thermochemical, thermodynamic and radiation damage related
                      parameters. From a theoretical point of view, these
                      materials turn out to be excellent systems for testing
                      quantum mechanics-based computational methods for strongly
                      correlated electronic systems. On the other hand, by
                      conducting joint atomistic modeling and experimental
                      research, we have been able to obtain enhanced understanding
                      of the properties of lanthanide phosphates. Here we discuss
                      joint initiatives directed at understanding the
                      thermodynamically driven long-term performance of these
                      materials, including long-term stability of solid solutions
                      with actinides and studies of structural incorporation of f
                      elements into these materials. In particular, we discuss the
                      maximum load of Pu into the lanthanide-phosphate monazites.
                      We also address the importance of our results for
                      applications of lanthanide-phosphates beyond nuclear waste
                      applications, in particular the monazite-xenotime systems in
                      geothermometry. For this we have derived a state-of-the-art
                      model of monazite-xenotime solubilities. Last but not least,
                      we discuss the advantage of usage of atomistic simulations
                      and the modern computational facilities for understanding of
                      behavior of nuclear waste-related materials.},
      cin          = {IEK-6 / IEK-1 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / I:(DE-Juel1)IEK-1-20101013 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / Atomistic
                      modeling of radionuclide-bearing materials for safe
                      management of high level nuclear waste.
                      $(jara0037_20181101)$ / Investigation of the new materials
                      for safe management of high level nuclear waste.
                      $(jara0038_20121101)$},
      pid          = {G:(DE-HGF)POF3-161 / $G:(DE-Juel1)jara0037_20181101$ /
                      $G:(DE-Juel1)jara0038_20121101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31001521},
      UT           = {WOS:000463468100001},
      doi          = {10.3389/fchem.2019.00197},
      url          = {https://juser.fz-juelich.de/record/862134},
}