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@ARTICLE{Ogura:860520,
      author       = {Ogura, Masako and Fukushima, Tetsuya and Zeller, Rudolf and
                      Dederichs, Peter H.},
      title        = {{S}tructure of the high-entropy alloy {A}l
                      {C}r{F}e{C}o{N}i: fcc versus bcc},
      journal      = {Journal of alloys and compounds},
      volume       = {715},
      issn         = {0925-8388},
      address      = {Amsterdam [u.a.]},
      publisher    = {ScienceDirect},
      reportid     = {FZJ-2019-01256},
      pages        = {454 - 459},
      year         = {2017},
      abstract     = {The effect of Al on the crystal structures of the
                      high-entropy alloy AlxCrFeCoNi is discussed using
                      first-principles electronic structure calculations. When the
                      atomic configuration is totally random, AlxCrFeCoNi has the
                      fcc structure. However, the total energy difference between
                      the fcc and bcc structures decreases as the Al concentration
                      increases. In the calculations Cr and Fe stabilize the bcc
                      structure and Ni and Co work as fcc stabilizer in the
                      alloys, as is observed in experiments. Moreover, the
                      interactions between Al and transition metal elements are
                      strongly attractive. As a result, partially disordered
                      structures such as L12, D03 and B2, where the Al atoms are
                      ordered and the transition metal atoms are still random, are
                      more stable than the totally disordered phases. Especially,
                      the energy gain by the D03 structure is large and this leads
                      to the transition from fcc to bcc for strongly increased Al
                      concentration.},
      cin          = {PGI-2 / IAS-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-2-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      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:000402919400058},
      doi          = {10.1016/j.jallcom.2017.04.318},
      url          = {https://juser.fz-juelich.de/record/860520},
}