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@ARTICLE{Zeller:201446,
      author       = {Zeller, Rudolf},
      title        = {{L}arge scale supercell calculations for forces around
                      substitutional defects in {N}i{T}i},
      journal      = {Physica status solidi / B},
      volume       = {251},
      number       = {10},
      issn         = {0370-1972},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2015-03741},
      pages        = {2048 - 2054},
      year         = {2014},
      abstract     = {Density functional calculations are used to investigate the
                      interatomic forces that arise if Ti atoms are substituted by
                      Ni or Cu defect atoms. For the experimentally found
                      monoclinic B19’ ground state structure, these forces are
                      calculated for the unrelaxed atomic positions by the
                      Korringa–Kohn–Rostoker Green-function method. The force
                      field in the vicinity of the defects is markedly different
                      in 32- and 256-atom supercells while it is nearly the same
                      in 256- and 2048-atom supercells. This difference is
                      explained by symmetry arguments and discussed as a possible
                      explanation for the concentration dependent transition from
                      the high-temperature B2 phase to low temperature B19’ or
                      strain glass phases.},
      cin          = {IAS-3 / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-3-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {424 - Exploratory materials and phenomena (POF2-424) /
                      Quantum description of nanoscale processes in materials
                      science $(jiff02_20120501)$},
      pid          = {G:(DE-HGF)POF2-424 / $G:(DE-Juel1)jiff02_20120501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000344360000011},
      doi          = {10.1002/pssb.201350406},
      url          = {https://juser.fz-juelich.de/record/201446},
}