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@ARTICLE{Ji:835921,
      author       = {Ji, Yaqi and Beridze, George and Bosbach, Dirk and
                      Kowalski, Piotr M.},
      title        = {{H}eat capacities of xenotime-type ceramics: {A}n accurate
                      ab initio prediction},
      journal      = {Journal of nuclear materials},
      volume       = {494},
      issn         = {0022-3115},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2017-05053},
      pages        = {172 - 181},
      year         = {2017},
      abstract     = {Because of ability to incorporate actinides into their
                      structure, the lanthanide phosphate ceramics (LnPO4LnPO4)
                      are considered as potential matrices for the disposal of
                      nuclear waste. Here we present highly reliable ab initio
                      prediction of the variation of heat capacities and the
                      standard entropies of these compounds in zircon structure
                      along lanthanide series (Ln = Dy, …,Lu) and validate them
                      against the existing experimental data. These data are
                      helpful for assessment of thermodynamic parameters of these
                      materials in the context of using them as matrices for
                      immobilization of radionuclides for the purpose of nuclear
                      waste management.},
      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:000410561200021},
      doi          = {10.1016/j.jnucmat.2017.07.026},
      url          = {https://juser.fz-juelich.de/record/835921},
}