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@MASTERSTHESIS{Kroschewski:1045800,
      author       = {Kroschewski, Jonas},
      title        = {{A}cceleration of {MDMC} simulations by introducing a
                      multipole coefficient based energy prediction algorithm},
      school       = {FH Aachen},
      type         = {Masterarbeit},
      reportid     = {FZJ-2025-03601},
      pages        = {99 p.},
      year         = {2025},
      note         = {Masterarbeit, FH Aachen, 2025},
      abstract     = {This work focuses on improving the coupled MD-MC simulation
                      framework by enhancing the MC++ code by H. Ganesan that is
                      used to model strain aging processes in e.g. steel. Key
                      improvements include the addition of a LAMMPS (Large-scale
                      Atomic/Molecular Massively Parallel Simulator) interface to
                      replace the discontinued IMD (ITAP Molecular Dynamics)
                      library, the conversion of the EAM-potential (Embedded Atom
                      Method), and the translation of the concept of ’virtual
                      atoms’ to LAMMPS which represent dislocation sites in
                      body-centered cubic (bcc) ferrite. To further accelerate
                      simulations, a novel multi-pole coefficient based algorithm
                      for predicting the potential energy of atom configurations
                      is proposed, based on database searches for similar
                      configurations. This approximation aims to reduce the
                      computational cost of energy calculations, although its
                      accuracy and reliability are critically evaluated.
                      Additionally, to address the assumed increased data
                      throughput required by the new algorithm, a modification of
                      a parallel replica method is introduced to the MC++ code,
                      aimed at reducing communication overhead while maintaining
                      the accuracy of simulation results. These advancements are
                      expected to significantly enhance the efficiency and
                      scalability of the MDMC simulation framework for modeling
                      strain aging processes in steel. Steel has long been a vital
                      material in engineering, with recent advancements in
                      high-strength steels addressing the automotive industry’s
                      need for enhanced fuel efficiency and reduced environmental
                      impact. One key strengthening mechanism in steel,
                      particularly low-carbon steel, is strain aging, where carbon
                      atoms segregate at dislocation sites, impeding dislocation
                      motion and enhancing yield strength. However, simulating
                      strain aging processes—such as carbon diffusion and
                      dislocation evolution—presents significant challenges due
                      to the disparity in timescales involved. Molecular Dynamics
                      (MD) and Monte Carlo (MC) simulations offer complementary
                      approaches to model these processes, but limitations in
                      computational efficiency persist. Thus the coupled MDMC
                      framework was developed which is further improved and
                      accelerated in the course of this work.},
      cin          = {JSC},
      cid          = {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)19},
      doi          = {10.34734/FZJ-2025-03601},
      url          = {https://juser.fz-juelich.de/record/1045800},
}