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@ARTICLE{Kowalski:819818,
      author       = {Kowalski, Piotr and Ji, Yaqi and Li, Yan and Arinicheva,
                      Yulia and Beridze, George and Neumeier, Stefan and
                      Bukaemskiy, Andrey and Bosbach, Dirk},
      title        = {{S}imulation of ceramic materials relevant for nuclear
                      waste management: {C}ase of
                      {L}a$_{1−x}${E}u$_{x}${PO}$_{4}$ solid solution},
      journal      = {Nuclear instruments $\&$ methods in physics research / B},
      volume       = {393},
      issn         = {0168-583X},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2016-05405},
      pages        = {68–72},
      year         = {2017},
      abstract     = {Using powerful computational resources and state-of-the-art
                      methods of computational chemistry we contribute to the
                      research on novel nuclear waste forms by providing atomic
                      scale description of processes that govern the structural
                      incorporation and the interactions of radionuclides in host
                      materials. Here we present various results of combined
                      computational and experimental studies on La1−xEuxPO4
                      monazite-type solid solution. We discuss the performance of
                      DFT + U method with the Hubbard U parameter value derived ab
                      initio, and the derivation of various structural,
                      thermodynamic and radiation-damage related properties. We
                      show a correlation between the cation displacement
                      probabilities and the solubility data, indicating that the
                      binding of cations is the driving factor behind both
                      processes. The combined atomistic modeling and experimental
                      studies result in a superior characterization of the
                      investigated material.},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / Investigation
                      of the new materials for safe management of high level
                      nuclear waste. $(jiek61_20131101)$ / Investigation of the
                      new materials for safe management of high level nuclear
                      waste. $(jara0038_20121101)$ / Towards controlled QCD
                      transport coefficients $(jara0039_20121101)$ / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-161 / $G:(DE-Juel1)jiek61_20131101$ /
                      $G:(DE-Juel1)jara0038_20121101$ /
                      $G:(DE-Juel1)jara0039_20121101$ /
                      G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000394194500016},
      doi          = {10.1016/j.nimb.2016.09.029},
      url          = {https://juser.fz-juelich.de/record/819818},
}