Abstract
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 language | English |
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Article number | 116864 |
Journal | Acta Materialia |
Volume | 212 |
DOIs | |
Publication status | Published - 2021 Jun 15 |
Keywords
- Atomic structure
- Farey sequence
- Grain-boundary structure
- STEM
- Zinc oxide
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Polymers and Plastics
- Metals and Alloys