Arrangement of polyhedral units for [0001]-symmetrical tilt grain boundaries in zinc oxide

Kazutoshi Inoue, Ji Young Roh, Kazuaki Kawahara, Mitsuhiro Saito, Motoko Kotani, Yuichi Ikuhara

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2 Citations (Scopus)


Polycrystalline ZnO is used in a wide variety of electrical applications, and its properties are largely influenced by crystalline defects, such as grain boundaries (GBs). Therefore, in this study, the atomic structures of [0001]-symmetrical tilt GBs in ZnO have been characterized by scanning transmission electron microscopy, and the misorientation dependence of the atomic structures around GBs is thoroughly discussed based on the polyhedral-unit model. In addition to theoretical calculations, the polyhedral-unit arrangements for arbitrary tilt angles are described and predicted by a number-theory-based approach. The predicted structural-unit arrangements agreed well with those experimentally observed, indicating that geometrical restrictions determine the ZnO GB structures. Owing to the crystallographic relationship between the structural-unit Burgers vector and the GB-plane normal, the structural-unit arrangement was transformed at approximately 30, which is associated with a rigid-body translation from one grain to another.

Original languageEnglish
Article number116864
JournalActa Materialia
Publication statusPublished - 2021 Jun 15


  • Atomic structure
  • Farey sequence
  • Grain-boundary structure
  • STEM
  • Zinc oxide


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