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@ARTICLE{Han:836892,
      author       = {Han, X. J. and Li, J. G. and Schober, Herbert R.},
      title        = {{H}igh temperature breakdown of the {S}tokes-{E}instein
                      relation in a computer simulated {C}u-{Z}r melt},
      journal      = {The journal of chemical physics},
      volume       = {144},
      number       = {12},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2017-05924},
      pages        = {124505},
      year         = {2016},
      abstract     = {Transport properties and the Stokes-Einstein (SE) relation
                      in liquid Cu8Zr3 are studied by molecular dynamics
                      simulation with a modified embedded atom potential. The
                      critical temperature Tc of mode coupling theory (MCT) is
                      derived as 930 K from the self-diffusion coefficient D and
                      viscosity η. The SE relation breaks down around TSE = 1900
                      K, which is far above Tc. At temperatures below TSE, the
                      product of D and η fluctuates around a constant value,
                      similar to the prediction of MCT near Tc. The influence of
                      the microscopic atomic motion on macroscopic properties is
                      investigated by analyzing the time dependent liquid
                      structure and the self-hole filling process. The self-holes
                      for the two components are preferentially filled by atoms of
                      the same component. The self-hole filling dynamics explains
                      the different breakdown behaviors of the SE relation in
                      Zr-rich liquid CuZr2 compared to Cu-rich Cu8Zr3. At TSE, a
                      kink is found in the temperature dependence of both partial
                      and total coordination numbers for the three atomic pair
                      combinations and of the typical time of self-hole filling.
                      This indicates a strong correlation between liquid
                      structure, atomic dynamics, and the breakdown of SE
                      relation. The previously suggested usefulness of the
                      parameter d(D1/D2)/dT to predict TSE is confirmed.
                      Additionally we propose a viscosity criterion to predict TSE
                      in the absence of diffusion data.},
      cin          = {PGI-2},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-2-20110106},
      pnm          = {144 - Controlling Collective States (POF3-144)},
      pid          = {G:(DE-HGF)POF3-144},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000373644400042},
      pubmed       = {pmid:27036459},
      doi          = {10.1063/1.4944081},
      url          = {https://juser.fz-juelich.de/record/836892},
}