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@ARTICLE{Kalikka:173250,
      author       = {Kalikka, J. and Akola, J. and Jones, R. O.},
      title        = {{S}imulation of crystallization in
                      ${\mathrm{{G}e}}_{2}{\mathrm{{S}b}}_{2}{\mathrm{{T}e}}_{5}$:
                      {A} memory effect in the canonical phase-change material},
      journal      = {Physical review / B},
      volume       = {90},
      number       = {18},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-06661},
      pages        = {184109},
      year         = {2014},
      abstract     = {Crystallization of amorphous Ge2Sb2Te5 (GST) has been
                      studied using four extensive (460 atoms, up to 4 ns) density
                      functional/molecular dynamics simulations at 600 K. This
                      phase change material is a rare system where crystallization
                      can be simulated without adjustable parameters over the
                      physical time scale, and the results could provide insight
                      into order-disorder processes in general. Crystallization is
                      accompanied by an increase in the number of ABAB squares
                      (A:Ge,Sb;B:Te), percolation, and the occurrence of
                      low-frequency localized vibration modes. A sample with a
                      history of order crystallizes completely in 1.2 ns, but
                      ordering in others was less complete, even after 4 ns. The
                      amorphous starting structures without memory display phases
                      (>1ns) with subcritical nuclei (10–50 atoms) ranging from
                      nearly cubical blocks to stringlike configurations of ABAB
                      squares and AB bonds extending across the cell. Percolation
                      initiates the rapid phase of crystallization and is coupled
                      to the directional p-type bonding in metastable GST.
                      Cavities play a crucial role, and the final ordered
                      structure is distorted rock salt with a face-centered cubic
                      sublattice containing predominantly Te atoms. We comment on
                      earlier models based on smaller and much shorter
                      simulations.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000350226500001},
      doi          = {10.1103/PhysRevB.90.184109},
      url          = {https://juser.fz-juelich.de/record/173250},
}