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@ARTICLE{Ivarsson:837914,
      author       = {Ivarsson, Dennis C. A. and Burkhardt, Ulrich and Heggen,
                      Marc and Ormeci, Alim and Armbrüster, Marc},
      title        = {{O}n the twinning in {Z}n{P}d},
      journal      = {Physical chemistry, chemical physics},
      volume       = {19},
      number       = {8},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-06684},
      pages        = {5778 - 5785},
      year         = {2017},
      abstract     = {The intermetallic compound ZnPd has demonstrated excellent
                      catalytic properties in methanol steam reforming. While it
                      is known that defects and microstructures influence the
                      catalytic properties, little is known about the defects
                      occurring in ZnPd. Due to recent advances in synthetic
                      methods, coarse-grained ZnPd samples are accessible. This
                      enables the detection and investigation of twinning in ZnPd
                      by studying the twinned regions from the macroscopic scale
                      by polarised light and electron backscattering diffraction
                      (EBSD) down to the atomic scale by high-resolution
                      transmission electron microscopy (HR-TEM). Twinning occurs
                      in {101} and is coupled with a change in the c/a ratio in
                      the vicinity of the twin boundary. Quantum chemical
                      calculations result in only very small energy differences
                      between the ideal and the twinned structure, explaining the
                      experimentally observed thermal stability of the latter. The
                      chemical bonding was investigated by the electron
                      localizability indicator (ELI) and compared to the one in
                      the ideal structure. The results confirm twinning along the
                      {101} plane and demonstrate the high stability of the twin
                      boundaries after formation.},
      cin          = {ER-C-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ER-C-1-20170209},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000395869500011},
      doi          = {10.1039/C6CP08117G},
      url          = {https://juser.fz-juelich.de/record/837914},
}