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@ARTICLE{Kowalski:878372,
      author       = {Kowalski, Piotr},
      title        = {{F}ormation enthalpy of {L}n2{B}2{O}7-type
                      ({B}={T}i,{S}n,{H}f,{Z}r) compounds},
      journal      = {Scripta materialia},
      volume       = {189},
      issn         = {1359-6462},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2020-02812},
      pages        = {7 - 10},
      year         = {2020},
      note         = {Arbeit entstand am IEK-6},
      abstract     = {We performed systematic ab initio calculations of the
                      formation enthalpies of Ln2B2O7-type (B=Ti,Sn,Hf,Zr)
                      compounds in pyrochlore, weberite and defect fluorite
                      structure. The comparison with the experimental data shows
                      that except the case, the defect fluorite phase is unstable
                      in the entire range of considered compositions and weberite
                      structure fits much better the measured thermochemistry
                      data. We found that for the Ln2Hf2O7 and Ln2Zr2O7
                      compositions weberite is more stable than pyrochlore for
                      lanthanides after Dy and Gd, respectively. This clearly
                      indicates the importance of the short-range ordering for
                      determination of stability field of pyrochlore-type
                      compounds.},
      cin          = {IEK-13 / IEK-6 / JARA-HPC},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / I:(DE-Juel1)IEK-6-20101013 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113) / 161 - Nuclear Waste Management (POF3-161) /
                      Atomistic modeling of radionuclide-bearing materials for
                      safe management of high level nuclear waste.
                      $(jiek61_20181101)$},
      pid          = {G:(DE-HGF)POF3-113 / G:(DE-HGF)POF3-161 /
                      $G:(DE-Juel1)jiek61_20181101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000573816100002},
      doi          = {10.1016/j.scriptamat.2020.07.048},
      url          = {https://juser.fz-juelich.de/record/878372},
}