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@PHDTHESIS{Jacob:203363,
      author       = {Jacob, Aurélie},
      title        = {{T}hermochemical {M}odeling of {L}aves {P}hase {C}ontaining
                      {F}erritic {S}teels},
      volume       = {274},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2015-05316},
      isbn         = {978-3-95806-070-8},
      series       = {Schriften des Forschungszentrums Jülich Reihe Energie $\&$
                      Umwelt / Energy $\&$ Environment},
      pages        = {200 S.},
      year         = {2015},
      note         = {RWTH Aachen, Diss., 2015},
      abstract     = {For energy technology, development of new materials is
                      required to be used for boiler and steam turbineswith high
                      thermal cyclability, creep strength and excellent corrosion
                      resistance in steam and high temperatures and also at
                      downtime in water. Crofer 22H, a new kind of steel jointly
                      developed at Forschungszentrum Juelich and Thyssen Krupp,
                      has already shown promising results in laboratory tests. The
                      formation of Laves phase particles improves the material’s
                      properties such as creep strength while the high Cr-content
                      of 22 $\%$ provides excellent corrosion resistance.
                      Unfortunately, the formation of Laves phase competes with
                      the formation of other phases. In order to further improve
                      this type of ferritic steels, knowledge of thermodynamics of
                      the intermetallic systems forming the Laves
                      phases(Fe,Cr,Si)$_{2}$(Nb,W) is required for the calculation
                      of phase stability as a function of composition and
                      temperature. The Calphad method is of great help for the
                      calculation of phase stability in technical materials. This
                      kind of calculation is based on thermodynamic databases.
                      Calculations with the commercial steel database have shown
                      to be inaccurate since not all considered alloy systems have
                      been modeled up to now. The present work aims to provide a
                      thermodynamic optimization of the systems containing Laves
                      phases. Thermodynamic data of Laves phase containing systems
                      were obtained by the Calphad method with an optimization of
                      the sub-systems containing Laves phases. The Calphad method
                      relies on the input data for the considered system, their
                      quality and their quantity are of primary importance for the
                      obtained thermodynamic assessment. In the present work,
                      several methods have been used in order to provide
                      consistent thermodynamic calculations of the phase
                      equilibria. A combined experimental and modeling approach
                      was chosen to determine the phase equilibria and
                      thermodynamic properties in the systems Fe-W, Cr-Nb,
                      Cr-Fe-Nb and Fe-Nb-Si. DFT calculations were done for all
                      mentioned systems for the determination of the energy of
                      formation of the compounds through the chosen model. In the
                      Fe-W system, in addition to the DFT calculations which are
                      restricted to 0 K, phonon calculations were performed in
                      order to obtain the temperature dependence of the Gibbs
                      energies which were used to improve the Calphad modeling.},
      cin          = {IEK-2},
      cid          = {I:(DE-Juel1)IEK-2-20101013},
      pnm          = {111 - Efficient and Flexible Power Plants (POF3-111) /
                      HITEC - Helmholtz Interdisciplinary Doctoral Training in
                      Energy and Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-111 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/203363},
}