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@ARTICLE{Ropo:838914,
      author       = {Ropo, M. and Akola, J. and Jones, R. O.},
      title        = {{C}rystallization of supercooled liquid antimony: {A}
                      density functional study},
      journal      = {Physical review / B},
      volume       = {96},
      number       = {18},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2017-07420},
      pages        = {184102},
      year         = {2017},
      abstract     = {Crystallization of liquid antimony has been studied at 600
                      K using six density functional/molecular dynamics
                      simulations with up to 882 atoms and three scenarios: one
                      completely disordered sample that did not crystallize even
                      after 570 ps, four with fixed crystalline slab templates,
                      and one with a fixed crystalline seed. Crystallization
                      proceeded layer-by-layer in most cases and was rapid (∼36
                      m/s) with templates and somewhat slower with the seed. The
                      seed simulation shows an unusual percolation asymmetry where
                      the crystallite grows faster in the direction normal to the
                      zigzag planes. Changes in pair distribution functions, bond
                      angle distributions, ring statistics, nearest-neighbor
                      distances, and cavity volumes were monitored. Diffusion
                      plays a minor role in the process, and the evolution of bond
                      lengths and ring statistics supports the bond-interchange
                      model introduced to explain the rapid crystallization of
                      Sb-rich phase change materials.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Density functional calculations with molecular dynamics --
                      amorphous and crystalline materials $(jiff05_20170501)$ /
                      Density functional simulations of phases of elements
                      $(jiff37_20121101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff05_20170501$ /
                      $G:(DE-Juel1)jiff37_20121101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000414332600002},
      doi          = {10.1103/PhysRevB.96.184102},
      url          = {https://juser.fz-juelich.de/record/838914},
}