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@ARTICLE{Ganesan:1030396,
      author       = {Ganesan, Hariprasath and Sutmann, Godehard},
      title        = {{M}odeling segregated solutes in plastically deformed
                      alloys using coupled molecular dynamics-{M}onte {C}arlo
                      simulations},
      journal      = {Journal of materials science $\&$ technology},
      volume       = {213},
      issn         = {1005-0302},
      address      = {Shenyang},
      publisher    = {Ed. Board, Journal of Materials Science $\&$ Technology},
      reportid     = {FZJ-2024-05275},
      pages        = {98 - 108},
      year         = {2025},
      abstract     = {A microscopic understanding of the complex solute-defect
                      interaction is pivotal for optimizing the alloy’s
                      macroscopic mechanical properties. Simulating solute
                      segregation in a plastically deformed crystalline system at
                      atomic resolution remains challenging. The objective is to
                      efficiently model and predict a physically informed
                      segregated solute distribution rather than simulating a
                      series of diffusion kinetics. To address this objective, we
                      coupled molecular dynamics (MD) and Monte Carlo (MC) methods
                      using a novel method based on virtual atoms technique. We
                      applied our MD-MC coupling approach to model off-lattice
                      carbon (C) solute segregation in nanoindented Fe-C samples
                      containing complex dislocation networks. Our coupling
                      framework yielded the final configuration through efficient
                      parallelization and localized energy computations, showing C
                      Cottrell atmospheres near dislocations. Different initial C
                      concentrations resulted in a consistent trend of C atoms
                      migrating from less crystalline distortion to high
                      crystalline distortion regions. Besides unraveling the
                      strong spatial correlation between local C concentration and
                      defect regions, our results revealed two crucial aspects of
                      solute segregation preferences: (1) defect energetics
                      hierarchy and (2) tensile strain fields near dislocations.
                      The proposed approach is generic and can be applied to other
                      material systems as well.},
      cin          = {IAS-9 / JSC},
      ddc          = {670},
      cid          = {I:(DE-Juel1)IAS-9-20201008 / I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001301050500001},
      doi          = {10.1016/j.jmst.2024.06.030},
      url          = {https://juser.fz-juelich.de/record/1030396},
}