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@ARTICLE{Kalikka:819868,
      author       = {Kalikka, J. and Akola, Jaakko and Jones, Robert O.},
      title        = {{C}rystallization processes in the phase change material
                      {G}e$_{2}${S}b$_{2}${T}e$_{5}$: {U}nbiased density
                      functional/molecular dynamics simulations},
      journal      = {Physical review / B},
      volume       = {94},
      number       = {13},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2016-05447},
      pages        = {134105},
      year         = {2016},
      abstract     = {Three extensive density functional/molecular dynamics
                      simulations of the crystallization of amorphous Ge2Sb2Te5
                      (460 atoms) [Phys. Rev. B 90, 184109 (2014)] have been
                      completed with simulation times of up to 8.2 ns. Together
                      with the results of earlier simulations with and without a
                      crystallite seed, the results clarify essential features of
                      a complicated process. They emphasize, in particular, the
                      stochastic nature of crystallization, the effect of bond
                      orientations and percolation, and the importance of extended
                      simulations of sufficiently large samples. This is
                      particularly evident in describing the role of crystallites
                      that can merge to form larger units or hinder complete
                      crystallization by the formation of grain boundaries. The
                      total pair distribution functions for the final structures
                      are compared with available neutron and x-ray diffraction
                      data},
      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)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000386089600001},
      doi          = {10.1103/PhysRevB.94.134105},
      url          = {https://juser.fz-juelich.de/record/819868},
}