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@ARTICLE{Li:200876,
      author       = {Li, Yan and Kowalski, Piotr and Beridze, George and Birnie,
                      April R. and Finkeldei, Sarah and Bosbach, Dirk},
      title        = {{D}efect formation energies in {A}2{B}2{O}7 pyrochlores},
      journal      = {Scripta materialia},
      volume       = {107},
      issn         = {1359-6462},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2015-03244},
      pages        = {18-21},
      year         = {2015},
      note         = {Onlinefirst},
      abstract     = {We performed ab initio calculations of the cation antisite
                      and anion Frenkel pair defect formation energies for a
                      series of pyrochlores. The obtained energies correlate well
                      with the stability field of pyrochlore. We found that in the
                      compounds that tend to crystallize as a disordered fluorite,
                      the anion Frenkel pair defect formation energy is negative.
                      This correlation suggests that the low energy cost for
                      defect accumulation is one of the driving forces behind the
                      order–disorder transition in pyrochlores.},
      cin          = {IEK-6},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IEK-6-20101013},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-161 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000358806400005},
      doi          = {10.1016/j.scriptamat.2015.05.010},
      url          = {https://juser.fz-juelich.de/record/200876},
}