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@ARTICLE{Htter:858385,
      author       = {Hütter, S. and Hasemann, G. and Al-Karawi, J. and Krüger,
                      M. and Halle, T.},
      title        = {{P}rediction of {T}hermodynamic {P}roperties of
                      {M}o-{S}i-{B} {A}lloys from {F}irst-{P}rinciples
                      {C}alculations},
      journal      = {Metallurgical and materials transactions / A Physical
                      metallurgy and materials science A},
      volume       = {49},
      number       = {12},
      issn         = {1543-1940},
      address      = {Boston},
      publisher    = {Springer},
      reportid     = {FZJ-2018-07271},
      pages        = {6075 - 6083},
      year         = {2018},
      abstract     = {Many technological applications such as heat treatment
                      processes and their computational modeling and simulation
                      require knowledge of the thermodynamic properties of the
                      phases involved. Depending on the alloy system, experimental
                      methods to obtain high-accuracy values especially for
                      specific heat capacity of ultra-high-melting alloys will
                      require high-temperature equipment, which is expensive and
                      restricted in terms of the maximum temperature. We present a
                      method for obtaining these values from first-principles
                      (density functional theory) calculations and compare this
                      method to experimental data of Mo-based alloys. The ab
                      initio approach is based on the computation of elastic
                      properties, which are then used to fit a Birch–Murnaghan
                      equation of state to solve the Debye model. Experimental
                      values are obtained by differential scanning calorimetry of
                      single-phase and three-phase samples, from which individual
                      phase properties are reconstructed using a phase mixing
                      approach. It can be concluded that all methods employed
                      agree within reasonable limits of accuracy, showing the
                      validity of the first-principles approach.},
      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:000450297300022},
      doi          = {10.1007/s11661-018-4928-1},
      url          = {https://juser.fz-juelich.de/record/858385},
}