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@ARTICLE{Immel:1046705,
      author       = {Immel, David and Mrovec, Matous and Drautz, Ralf and
                      Sutmann, Godehard},
      title        = {{N}anoindentation simulations for copper and tungsten with
                      adaptive-precision potentials},
      journal      = {Physical review materials},
      volume       = {9},
      number       = {9},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2025-03924},
      pages        = {093805},
      year         = {2025},
      abstract     = {We perform nanoindentation simulations for both the
                      prototypical face-centered cubic metal copper and the
                      body-centered cubic metal tungsten with an
                      adaptive-precision description of interaction potentials
                      including different accuracy and computational costs. We
                      combine both a computationally efficient embedded atom
                      method (EAM) potential and a precise but computationally
                      less efficient machine learning potential based on the
                      atomic cluster expansion (ACE) into an adaptive precision
                      (AP) potential tailored for the nanoindentation. The
                      numerically more expensive ACE potential is employed
                      selectively only in regions of the computational cell where
                      high precision is required. The comparison with pure EAM and
                      pure ACE simulations shows that for Cu, all potentials yield
                      similar dislocation morphologies under the indenter with
                      only small quantitative differences. In contrast, markedly
                      different plasticity mechanisms are observed for W in
                      simulations performed with the central-force EAM potential
                      compared to results obtained using the ACE potential. ACE is
                      able to describe accurately the angular character of
                      bonding, which is in W due to its half-filled 𝑑band. All
                      ACE-specific mechanisms are reproduced in the AP
                      nanoindentation simulations, however, with a significant
                      speedup of 20–30 times compared to the pure ACE
                      simulations. Hence, the AP potential overcomes the
                      performance gap between the precise ACE and the fast EAM
                      potential by combining the advantages of both potentials.},
      cin          = {JSC},
      ddc          = {530},
      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)16},
      doi          = {10.1103/2lkd-l6gt},
      url          = {https://juser.fz-juelich.de/record/1046705},
}