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@ARTICLE{Bukaemskiy:886076,
      author       = {Bukaemskiy, Andrey and Vinograd, Victor and Kowalski,
                      Piotr},
      title        = {{I}on distribution models for defect fluorite {Z}r{O}2 –
                      {AO}1.5 ({A} = {L}n, {Y}) solid solutions: {I}.
                      {R}elationship between lattice parameter and composition},
      journal      = {Acta materialia},
      volume       = {202},
      issn         = {1359-6454},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2020-04262},
      pages        = {99-111},
      year         = {2020},
      abstract     = {The composition dependence of the lattice constant, a, in
                      AxB1-xO2-0.5xV0.5x, fluorite-type solid solutions (B = Zr, A
                      = {Nd-Yb, Y}, V = oxygen vacancy) is characterized by
                      changes in slope at x ~ 1/3, which cannot be described by
                      existing models. Moreover, over the range of 0.15 ≤ x ≤
                      1/3 the a vs. x data on all systems can be fitted with a
                      linear equation, a = q + rx, with the same intercept, q,
                      however, over the range of 1/3 ≤ x ≤ 1/2 the data
                      bifurcate requiring different intercepts for A={Nd-Gd] and
                      for A={Dy-Yb,Y} systems, implying steeper slopes for the
                      first group. An adequate description is achieved via
                      close-packing models involving two anion species, O2- and V,
                      and three combinations of cation species, namely 8A, 7B, 8B
                      (0 ≤ x ≤ 1/3), 7A, 8A, 7B (1/3 ≤ x ≤ 1/2) and 8A,
                      6B, 7B (1/3 ≤ x ≤ 1/2), that take into an account the
                      constraint on the average coordination number, K(x), of K(x)
                      = 8 – 2x and two additional short-range order (SRO)
                      constrains referring to vacancy-vacancy avoidance and
                      vacancy-to-Zr association. The consistent fit to a vs. x
                      data with these models requires the effective size of the
                      oxygen vacancy to be larger than the radius of the oxygen
                      anion by $~11\%.$ The latter observation seems to play an
                      important role in the understanding of structure-property
                      relationships in AxB1-xO2-0.5xV0.5x systems.},
      cin          = {IEK-13 / IEK-6},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / I:(DE-Juel1)IEK-6-20101013},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113) / 161 - Nuclear Waste Management (POF3-161)},
      pid          = {G:(DE-HGF)POF3-113 / G:(DE-HGF)POF3-161},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000599842800009},
      doi          = {10.1016/j.actamat.2020.10.045},
      url          = {https://juser.fz-juelich.de/record/886076},
}