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@ARTICLE{Korbmacher:845293,
      author       = {Korbmacher, Dominique and von Pezold, Johann and
                      Brinckmann, Steffen and Neugebauer, Jörg and Hüter, Claas
                      and Spatschek, Robert},
      title        = {{M}odeling of {P}hase {E}quilibria in {N}i-{H}: {B}ridging
                      the {A}tomistic with the {C}ontinuum {S}cale},
      journal      = {Metals},
      volume       = {8},
      number       = {4},
      issn         = {2075-4701},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2018-02571},
      pages        = {280},
      year         = {2018},
      abstract     = {n this paper, we present a model which allows bridging the
                      atomistic description of two-phase systems to the continuum
                      level, using Ni-H as a model system. Considering
                      configurational entropy, an attractive hydrogen–hydrogen
                      interaction, mechanical deformations and interfacial
                      effects, we obtained a fully quantitative agreement in the
                      chemical potential, without the need for any additional
                      adjustable parameter. We find that nonlinear elastic effects
                      are crucial for a complete understanding of constant volume
                      phase coexistence, and predict the phase diagram with and
                      without elastic effects},
      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:000434882800083},
      doi          = {10.3390/met8040280},
      url          = {https://juser.fz-juelich.de/record/845293},
}