% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Finkeldei:824857,
      author       = {Finkeldei, S. and Kegler, Ph. and Kowalski, Piotr and
                      Schreinemachers, C. and Brandt, F. and Bukaemskiy, Andrey
                      and Vinograd, Victor and Beridze, G. and Shelyug, A. and
                      Navrotsky, A. and Bosbach, D.},
      title        = {{C}omposition dependent order-disorder transition in
                      {N}d$_{x}${Z}r$_{1−x}${O}$_{2−0.5x}$ pyrochlores: {A}
                      combined structural, calorimetric and ab initio modeling
                      study},
      journal      = {Acta materialia},
      volume       = {125},
      issn         = {1359-6454},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2016-07359},
      pages        = {166 - 176},
      year         = {2017},
      abstract     = {The order-disorder phase transition in the
                      NdxZr1−xO2−0.5x system is studied by complementary
                      techniques which include wet chemical synthesis of a series
                      of compositions with various Nd/Zr ratios with the final
                      annealing at 1873 K, X-ray diffraction, oxide melt solution
                      calorimetry and ab initio thermodynamic modeling. Our
                      structural data indicate the transition from ordered to
                      disordered pyrochlore at x ∼0.31 at a temperature of 1873
                      K. Our calorimetric data show a transition enthalpy of ∼30
                      kJ/mol, which corresponds to an entropy of disordering of
                      ∼16 J/K/mol. The latter value is significantly smaller
                      than the configurational entropy of transition computed
                      under the assumption of complete disorder in a fluorite
                      phase, indicating a substantial degree of order remaining in
                      the fluorite phase at the temperature of synthesis. The
                      considered phases are computed ab initio using a series of
                      special quasi-random structures that emulate the complete or
                      partial disorder. The results of our calculations and
                      thermodynamic modeling are in good agreement with the
                      measured lattice parameters, the Nd content at the
                      order-disorder transition, and the measured formation and
                      transformation enthalpies. Thus our combined experimental
                      and modeling results provide valuable insight into the
                      disordering of this pyrochlore phase and of other pyrochlore
                      materials.},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {670},
      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 $(jara0039_20121101)$},
      pid          = {G:(DE-HGF)POF3-161 / $G:(DE-Juel1)jiek61_20131101$ /
                      $G:(DE-Juel1)jara0038_20121101$ /
                      $G:(DE-Juel1)jara0039_20121101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000394201500015},
      doi          = {10.1016/j.actamat.2016.11.059},
      url          = {https://juser.fz-juelich.de/record/824857},
}