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@ARTICLE{Pillai:824688,
      author       = {Pillai, Rishi and Galiullin, Timur and Chyrkin, Anton and
                      Quadakkers, Willem J.},
      title        = {{M}ethods to {I}ncrease {C}omputtional {E}fficiency of
                      {CALPHAD}-{B}ased {T}hermodynamic and {K}inetic {M}odels
                      {E}mployed in {D}escribing {H}igh {T}emperature {M}aterial
                      {D}egradation},
      journal      = {Calphad},
      volume       = {53},
      issn         = {0364-5916},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2016-07246},
      pages        = {62-71},
      year         = {2016},
      abstract     = {Coupled thermodynamic and kinetic models rely on the
                      thermodynamic and mobility databases which are compiled
                      using critically assessed thermodynamic and diffusivity data
                      acquired from various sources of experimental data. A
                      continuous influx of experimental thermodynamic and kinetic
                      data means that the respective databases have not only
                      increased in complexity but also in size. The time and
                      computational effort for the equilibrium calculations
                      increases with increasing number of components and phases to
                      be considered.In the present work, the applicability of a
                      few methods was investigated to increase the computational
                      efficiency of coupled thermodynamic and kinetic models.
                      Three cases of varying complexities in terms of the number
                      of phases, alloying elements and phenomena to be modelled
                      were considered for demonstration. The distribution of the
                      intensive thermodynamic calculations on multiple computing
                      cores using MPI (Message Passing Interface) was undertaken.
                      The interpolation scheme for dynamic storage of
                      thermodynamic data available in the commercial software
                      DICTRA was employed on a single computing core and the
                      resulting performance was compared with the MPI
                      computations. Additionally, the interpolation scheme was
                      also parallelised to test its scaling capability in
                      comparison to the computations performed solely with MPI.A
                      linear scaling of computation speeds was observed with
                      parallelisation of the thermodynamic calculations with MPI.
                      However, the degree of scaling was dependent on the
                      complexity of the calculation. The interpolation scheme on a
                      single core in comparison with MPI on 48 cores was 20 times
                      faster in one case but about 20–50 times slower in the
                      other two cases. A parallelisation of the interpolation
                      scheme improved its performance in the other two cases.
                      However, the computational scaling was still poor compared
                      to the MPI computations},
      cin          = {IEK-2},
      ddc          = {540},
      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)16},
      UT           = {WOS:000377315100008},
      doi          = {10.1016/j.calphad.2016.03.004},
      url          = {https://juser.fz-juelich.de/record/824688},
}