% 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{Vinograd:904128,
      author       = {Vinograd, Victor L. and Bukaemskiy, Andrey A. and Modolo,
                      Giuseppe and Deissmann, Guido and Bosbach, Dirk},
      title        = {{T}hermodynamic and {S}tructural {M}odelling of
                      {N}on-{S}toichiometric {L}n-{D}oped {UO}2 {S}olid
                      {S}olutions,{L}n = {{L}a, {P}r, {N}d, {G}d}},
      journal      = {Frontiers in Chemistry},
      volume       = {9},
      issn         = {2296-2646},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2021-05698},
      pages        = {705024},
      year         = {2021},
      abstract     = {Available data on the dependence of the equilibrium
                      chemical potential of oxygen on degrees of doping, z, and
                      non-stoichiometry, x, y, in U1-zLnzO2+0.5(x-y) fluorite
                      solid solutions and data on the dependence of the lattice
                      parameter, a, on the same variables are combined within a
                      unified structural-thermodynamic model. The thermodynamic
                      model fits experimental isotherms of the oxygen potential
                      under the assumptions of a non-ideal mixing of the
                      endmembers, UO2, UO2.5, UO1.5, LnO1.5, and Ln0.5U0.5O2, and
                      of a significant reduction in the configurational entropy
                      arising from short-range ordering (SRO) within cation-anion
                      distributions. The structural model further investigates the
                      SRO in terms of constraints on admissible values of cation
                      coordination numbers and, building on these constraints,
                      fits the lattice parameter as a function of z, y, and x.
                      Linking together the thermodynamic and structural models
                      allows predicting the lattice parameter as a function of z,
                      T and the oxygen partial pressure. The model elucidates
                      contrasting structural and thermodynamic changes due to the
                      doping with LaO1.5, on the one hand, and with NdO1.5 and
                      GdO1.5, on the other hand. An increased oxidation resistance
                      in the case of Gd and Nd is attributed to strain effects
                      caused by the lattice contraction due to the doping and to
                      an increased thermodynamic cost of a further contraction
                      required by the oxidation.},
      cin          = {IEK-6},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-6-20101013},
      pnm          = {1411 - Nuclear Waste Disposal (POF4-141)},
      pid          = {G:(DE-HGF)POF4-1411},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34869199},
      UT           = {WOS:000725678600001},
      doi          = {10.3389/fchem.2021.705024},
      url          = {https://juser.fz-juelich.de/record/904128},
}