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@ARTICLE{Fukushima:860519,
      author       = {Fukushima, Tetsuya and Katayama-Yoshida, Hiroshi and Sato,
                      Kazunori and Ogura, Masako and Zeller, Rudolf and Dederichs,
                      Peter H.},
      title        = {{L}ocal {E}nergies and {E}nergy {F}luctuations —
                      {A}pplied to the {H}igh {E}ntropy {A}lloy {C}r{F}e{C}o{N}i},
      journal      = {Journal of the Physical Society of Japan},
      volume       = {86},
      number       = {11},
      issn         = {1347-4073},
      address      = {Tokyo},
      publisher    = {The Physical Society of Japan},
      reportid     = {FZJ-2019-01255},
      pages        = {114704 -},
      year         = {2017},
      abstract     = {High entropy alloys show a variety of fascinating
                      properties like high hardness, wear resistance, corrosion
                      resistance, etc. They are random solid solutions of many
                      components with rather high concentrations. We perform
                      ab-initio calculations for the high entropy alloy CrFeCoNi,
                      which equal concentration of $25\%$ for each element. By the
                      KKRnano program package, which is based on an order-N
                      screened Korringa–Kohn–Rostoker Green’s function
                      method, we consider a face-centered cubic (FCC) supercell
                      with 1372 randomly distributed elements, and in addition
                      also smaller supercells with 500 and 256 atoms. It is found
                      from our calculations that the local moments of the Cr atoms
                      show a large environmental variation, ranging from −1.70
                      μB to +1.01 μB with an average of about −0.51 μB. We
                      present a new method to calculate “local energies” of
                      all atoms. This is based on the partitioning of the whole
                      space into Voronoi cells and allows to calculate the
                      energetic contribution of each atomic cell to the total
                      energy of the supercell. The supercell calculations show
                      very large variations of the local energies, analogous to
                      the variations of the local moments. This shows that the
                      random solid solution is not stable and has a tendency to
                      form an L12-structure with the Cr-atoms ordered at the
                      corner of the cube and the elements Fe, Co, and Ni randomly
                      distributed on the three other FCC sublattices. For this
                      structure the variation of the local moments are much
                      smaller.},
      cin          = {IAS-1 / PGI-2 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-2-20110106 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / Quantum
                      description of nanoscale processes in materials science
                      $(jiff02_20120501)$},
      pid          = {G:(DE-HGF)POF3-144 / $G:(DE-Juel1)jiff02_20120501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000414001900023},
      doi          = {10.7566/JPSJ.86.114704},
      url          = {https://juser.fz-juelich.de/record/860519},
}