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@ARTICLE{Ganesan:851733,
      author       = {Ganesan, H. and Teijeiro, C. and Sutmann, G.},
      title        = {{P}arallelization comparison and optimization of a
                      scale-bridging framework to model {C}ottrell atmospheres},
      journal      = {Computational materials science},
      volume       = {155},
      issn         = {0927-0256},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2018-05260},
      pages        = {439 - 449},
      year         = {2018},
      abstract     = {Low carbon steels undergo strain aging when heat treated,
                      which causes an increased yield strength that can be
                      observed macroscopically. Such strengthening mechanism is
                      driven by atomistic scale processes, i.e., solute
                      segregation of carbon (C) or nitrogen interstitial atoms.
                      Due to its low solubility, alloying elements can diffuse to
                      defects (e.g., dislocations) and form the so-called Cottrell
                      atmospheres. Consequently, the mobility of defects is
                      strongly reduced because of the interaction with solutes,
                      and higher stresses are needed to unpin them from the
                      Cottrell atmosphere. As C segregation and atomistic motion
                      take place at separate timescales, Classical Molecular
                      Dynamics (MD) and Metropolis Monte Carlo (MC) are coupled in
                      a unified framework to capture collective effects with
                      underlying slow dynamics. The number of degrees of freedom
                      and the need for large computational resources in this
                      simulation requires the choice of an optimal parallelization
                      technique for the MC part of such multi-scale simulations
                      using an unbiased sampling of the configuration space. In
                      the present work,two different parallel approaches for the
                      MC routine applied to the simulation of Cottrell atmospheres
                      are implemented and compared: (i) a manager-worker
                      speculative scheme and (ii) a distributed manager-worker
                      over a cell-based domain decomposition approach augmented by
                      an efficient load balancing scheme. The parallel performance
                      of different Fe-C containing defects with several millions
                      of atoms is analyzed, and also the possible optimization of
                      the efficiency of the MC solute segregation process is
                      evaluated regarding energy minimization.},
      cin          = {JSC / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Parallel Hybrid Monte Carlo/Molecular Dynamics
                      for Segregation in Solid State Systems $(jjsc29_20170501)$},
      pid          = {G:(DE-HGF)POF3-511 / $G:(DE-Juel1)jjsc29_20170501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000447748900051},
      doi          = {10.1016/j.commatsci.2018.08.055},
      url          = {https://juser.fz-juelich.de/record/851733},
}