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@ARTICLE{Kowalski:282888,
      author       = {Kowalski, Piotr and Li, Yan},
      title        = {{R}elationship between the thermodynamic excess properties
                      of mixing and the elastic moduli in the monazite-type
                      ceramics},
      journal      = {Journal of the European Ceramic Society},
      volume       = {36},
      number       = {8},
      issn         = {0955-2219},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2016-01633},
      pages        = {2093–2096},
      year         = {2016},
      abstract     = {Using ab initio quantum chemistry we computed the excess
                      thermodynamic properties and the elastic moduli for a series
                      of monazite-type single substitution solid solutions
                      (Ln1−xLnxPO4). We found that the Margules interaction
                      parameters of all the solid solutions can be described by a
                      simple function of the endmembers volume mismatch ΔV , i.e.
                      W(kJ/mol)=0.616(ΔV(cm3/mol))2W(kJ/mol)=0.616(ΔV(cm3/mol))2.
                      We show that the obtained relationship could be also derived
                      by considering the strain energy resulting from the
                      substitution of cations of different sizes, knowing the
                      Young's modulus and the volumes of endmembers. This
                      indicates that the strain resulting from the structural
                      incorporation of cations is a major factor responsible for
                      arising of the excess properties in monazite-type ceramics.
                      Our results show thus a way to estimate the excess
                      thermodynamic properties of solid solutions from the
                      structural and elastic parameters, namely the endmembers
                      volumes and the Young's modulus, which could be easily
                      measured or computed.},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {660},
      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:000374082900030},
      doi          = {10.1016/j.jeurceramsoc.2016.01.051},
      url          = {https://juser.fz-juelich.de/record/282888},
}