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@ARTICLE{Hter:844679,
      author       = {Hüter, Claas and Spatschek, Robert and Weikamp, Marc},
      title        = {{L}inking ab initio data on hydrogen and carbon in steels
                      to statistical and continuum descriptions},
      journal      = {Metals},
      volume       = {8},
      number       = {4},
      issn         = {2075-4701},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2018-02064},
      pages        = {219 -},
      year         = {2018},
      abstract     = {We present a selection of scale transfer approaches from
                      the electronic to the continuum regime for topics relevant
                      to hydrogen embrittlement. With a focus on grain boundary
                      related hydrogen embrittlement, we discuss the scale
                      transfer for the dependence of the carbon solution behavior
                      in steel on elastic effects and the hydrogen solution in
                      austenitic bulk regions depending on Al content. We
                      introduce an approximative scheme to estimate grain boundary
                      energies for varying carbon and hydrogen population. We
                      employ this approach for a discussion of the suppressing
                      influence of Al on the substitution of carbon with hydrogen
                      at grain boundaries, which is an assumed mechanism for grain
                      boundary hydrogen embrittlement. Finally, we discuss the
                      dependence of hydride formation on the grain boundary
                      stiffness.},
      cin          = {IEK-2 / JARA-ENERGY},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-2-20101013 / $I:(DE-82)080011_20140620$},
      pnm          = {111 - Efficient and Flexible Power Plants (POF3-111)},
      pid          = {G:(DE-HGF)POF3-111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000434882800022},
      doi          = {10.3390/met8040219},
      url          = {https://juser.fz-juelich.de/record/844679},
}