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@ARTICLE{Schober:891481,
      author       = {Schober, Herbert R.},
      title        = {{D}iffusion, relaxation, and aging of liquid and amorphous
                      selenium},
      journal      = {Physical review / B},
      volume       = {103},
      number       = {9},
      issn         = {2469-9969},
      address      = {Woodbury, NY},
      publisher    = {Inst.77671},
      reportid     = {FZJ-2021-01555},
      pages        = {094202},
      year         = {2021},
      abstract     = {Relaxation and aging rates of amorphous selenium and its
                      undercooled melt are calculated by molecular dynamics based
                      on an interaction model derived from density functional
                      calculations. After a fast initial relaxation immediately
                      following the quench, the decrease of diffusivity and the
                      simultaneous increase of dynamic heterogeneity follow an
                      exponential law given by defect annihilation. As observed
                      previously in a Lennard-Jones glass, the non-Arrhenius aging
                      of atomic volume and energy is determined by the time
                      dependence of the diffusivity. The aging time is determined
                      for long times by the diffusivity and diverges exponentially
                      with decreasing temperature. Amorphous selenium differs from
                      metallic glasses in that the breaking of covalent bonds is
                      important for the long time decay of the intermediate
                      self-scattering function (ISSF). Surprisingly for the
                      temperatures investigated, aging of the relaxation times of
                      the ISSF and the bond decay follow the aging of the
                      diffusivity.},
      cin          = {PGI-2 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-2-20110106 / $I:(DE-82)080012_20140620$},
      pnm          = {522 - Quantum Computing (POF4-522)},
      pid          = {G:(DE-HGF)POF4-522},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000646421100001},
      doi          = {10.1103/PhysRevB.103.094202},
      url          = {https://juser.fz-juelich.de/record/891481},
}