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@ARTICLE{Ganesan:890227,
      author       = {Ganesan, Hariprasath and Longsworth, Margarita and Sutmann,
                      Godehard},
      title        = {{P}arallel hybrid {M}onte {C}arlo / {M}olecular {S}tatics
                      for {S}imulation of {S}olute {S}egregation in {S}olids},
      journal      = {Journal of physics / Conference Series},
      volume       = {1740},
      number       = {1},
      issn         = {1742-6588},
      address      = {Bristol},
      publisher    = {IOP Publ.87703},
      reportid     = {FZJ-2021-00814},
      pages        = {012001},
      year         = {2021},
      abstract     = {A parallel hybrid Monte Carlo/molecular statics method is
                      presented for studying segregation of interstitial atoms in
                      the solid state. The method is based on the efficient use of
                      virtual atoms as placeholders to find energetically
                      favorable sites for interstitials in a distorted
                      environment. MC trial moves perform an exchange between a
                      randomly chosen virtual atom with a carbon atom followed by
                      a short energy minimization via MS to relax the lattice
                      distortion. The proposed hybrid method is capable of
                      modeling solute segregation in deformed crystalline metallic
                      materials with a moderate MC efficiency. To improve sampling
                      efficiency, the scheme is extended towards a biased MC
                      approach, which takes into account the history of successful
                      trial moves in the system. Parallelization of the hybrid
                      MC/MS method is achieved by a Manager-Worker model which
                      applies a speculative execution of trial moves, which are
                      asynchronously executed on the cores. The technique is
                      applied to an Fe-C system including a dislocation as a
                      symmetry breaking perturbation in the system.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / 5111 - Domain-Specific Simulation $\&$ Data
                      Life Cycle Labs (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1088/1742-6596/1740/1/012001},
      url          = {https://juser.fz-juelich.de/record/890227},
}