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@ARTICLE{Stoffers:840160,
      author       = {Stoffers, A. and Ziebarth, B. and Barthel, J. and
                      Cojocaru-Mirédin, O. and Elsässer, C. and Raabe, D.},
      title        = {{C}omplex {N}anotwin {S}ubstructure of an {A}symmetric Σ 9
                      {T}ilt {G}rain {B}oundary in a {S}ilicon {P}olycrystal},
      journal      = {Physical review letters},
      volume       = {115},
      number       = {23},
      issn         = {1079-7114},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2017-07715},
      pages        = {235502},
      year         = {2015},
      abstract     = {Grain boundaries in materials have substantial influences
                      on device properties, for instance on mechanical stability
                      or electronic minority carrier lifetime in multicrystalline
                      silicon solar cells. This applies especially to asymmetric,
                      less ordered or faceted interface portions. Here, we present
                      the complex atomic interface structure of an asymmetric Σ9
                      tilt grain boundary in silicon, observed by high resolution
                      scanning transmission electron microscopy (HR-STEM) and
                      explained by atomistic modeling and computer simulation.
                      Structural optimization of interface models for the
                      asymmetric Σ9 and related symmetrical Σ9 and Σ3 tilt
                      grain boundaries, by means of molecular-statics simulations
                      with empirical silicon potentials in combination with
                      first-principles calculations, results in a faceted
                      asymmetric interface structure, whose grain-boundary energy
                      is so low that it is likely to exist. The simulated local
                      atomic structures match the observed HR-STEM images very
                      well.},
      cin          = {ER-C-2},
      ddc          = {550},
      cid          = {I:(DE-Juel1)ER-C-2-20170209},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:26684123},
      UT           = {WOS:000365881100010},
      doi          = {10.1103/PhysRevLett.115.235502},
      url          = {https://juser.fz-juelich.de/record/840160},
}