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@ARTICLE{Liu:808668,
      author       = {Liu, Maoyuan and Jacob, Aurélie and Schmetterer, Clemens
                      and Masset, Patrick J and Hennet, Louis and Fischer, Henry E
                      and Kozaily, Jad and Jahn, Sandro and Gray-Weale, Angus},
      title        = {{F}rom {A}tomic {S}tructure to {E}xcess {E}ntropy: {A}
                      {N}eutron {D}iffraction and {D}ensity {F}unctional {T}heory
                      {S}tudy of {C}a{O}−{A}l$_{2}$ {O}$_{3}$ −{S}i{O}$_{2}$
                      {M}elts},
      journal      = {Journal of physics / Condensed matter},
      volume       = {28},
      number       = {13},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2016-02301},
      pages        = {135102},
      year         = {2016},
      abstract     = {Calcium aluminosilicate
                      $\text{CaO}-\text{A}{{\text{l}}_{2}}{{\text{O}}_{3}}-\text{Si}{{\text{O}}_{2}}$
                      (CAS) melts with compositions
                      ${{\left(\text{CaO}-\text{Si}{{\text{O}}_{2}}\right)}_{x}}{{\left(\text{A}{{\text{l}}_{2}}{{\text{O}}_{3}}\right)}_{1-x}}$
                      for x  <  0.5 and
                      ${{\left(\text{A}{{\text{l}}_{2}}{{\text{O}}_{3}}\right)}_{x}}{{\left(\text{Si}{{\text{O}}_{2}}\right)}_{1-x}}$
                      for $x\geqslant 0.5$ are studied using neutron diffraction
                      with aerodynamic levitation and density functional theory
                      molecular dynamics modelling. Simulated structure factors
                      are found to be in good agreement with experimental
                      structure factors. Local atomic structures from simulations
                      reveal the role of calcium cations as a network modifier,
                      and aluminium cations as a non-tetrahedral network former.
                      Distributions of tetrahedral order show that an increasing
                      concentration of the network former Al increases entropy,
                      while an increasing concentration of the network modifier Ca
                      decreases entropy. This trend is opposite to the
                      conventional understanding that increasing amounts of
                      network former should increase order in the network liquid,
                      and so decrease entropy. The two-body correlation entropy S
                      2 is found to not correlate with the excess entropy values
                      obtained from thermochemical databases, while entropies
                      including higher-order correlations such as tetrahedral
                      order, O–M–O or M–O–M bond angles and Q N
                      environments show a clear linear correlation between
                      computed entropy and database excess entropy. The possible
                      relationship between atomic structures and excess entropy is
                      discussed.},
      cin          = {IEK-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-2-20101013},
      pnm          = {111 - Efficient and Flexible Power Plants (POF3-111)},
      pid          = {G:(DE-HGF)POF3-111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000371905200016},
      doi          = {10.1088/0953-8984/28/13/135102},
      url          = {https://juser.fz-juelich.de/record/808668},
}