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@ARTICLE{Vinograd:904127,
      author       = {Vinograd, Victor L. and Bukaemskiy, Andrey A.},
      title        = {{I}on distribution models for defect fluorite {Z}r{O}2 -
                      {AO}1.5 ({A} = {L}n, {Y}) solid solutions: {II}.
                      {T}hermodynamics of mixing and ordering},
      journal      = {Acta materialia},
      volume       = {202},
      issn         = {1359-6454},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2021-05697},
      pages        = {55 - 67},
      year         = {2021},
      abstract     = {Thermodynamic mixing properties of AxB1-xO2-0.5xV0.5x,
                      fluorite-type solid solutions (B = Zr, A = {Nd-Yb, Y}, V =
                      oxygen vacancy) are modelled as functions of four
                      parameters, ΔH1, ΔH2, ΔH3 and ΔH4, which correspond to
                      the enthalpy effects of the reactions 6A + 8B = 7A + 7B (1),
                      6A + 8B = 8A + 6B (2), 6B + 8B = 7B + 7B (3) and 6A + 8A =
                      7A + 7A (4), involving six cation species, 6A, 7A, 8A, 6B,
                      7B and 8B. The model predicts that the disordered
                      configuration containing all cation species evolves with the
                      decreasing temperature such that 6-fold coordinated cations
                      tend to vanish within 0 ≤ x ≤ 1/2 domain, while 8-fold
                      coordinated cations become extinct within 1/2 ≤ x ≤ 1
                      domain. The further evolution within the intervals of 0 ≤
                      x ≤ 1/3, 1/3 ≤ x ≤ 1/2, 1/2 ≤ x ≤ 2/3 and 2/3 ≤
                      x ≤ 1 favours the extinction of 7A, 8B, 7B and 6A cation
                      species, respectively. With the further decrease in the
                      temperature 6-fold B and 8-fold A cations reappear within
                      the domains of 1/3 ≤ x ≤ 1/2 and 1/2 ≤ x ≤ 2/3 via
                      the reaction 7A + 7B = 8A + 6B. The configurational entropy
                      reduces along with these transformations. The model fits
                      structural and calorimetric data on Zr-based
                      AxB1-xO2-0.5xV0.5x systems and provides hints to
                      understanding of ionic conductivity and radiation
                      susceptibility data.},
      cin          = {IEK-6},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IEK-6-20101013},
      pnm          = {1411 - Nuclear Waste Disposal (POF4-141) / BMBF-02NUK021A -
                      Verbundprojekt Conditioning: Grundlegende Untersuchungen zur
                      Immobilisierung langlebiger Radionuklide mittels Einbau in
                      endlagerrelevante Keramiken; Teilprojekt A (BMBF-02NUK021A)},
      pid          = {G:(DE-HGF)POF4-1411 / G:(DE-Juel1)BMBF-02NUK021A},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000599842800005},
      doi          = {10.1016/j.actamat.2020.10.046},
      url          = {https://juser.fz-juelich.de/record/904127},
}