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

doi:10.1016/j.actamat.2021.116864

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

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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
Article number	116864
Journal	Acta Materialia
Volume	212
DOIs	https://doi.org/10.1016/j.actamat.2021.116864
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

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10.1016/j.actamat.2021.116864

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

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.",

keywords = "Atomic structure, Farey sequence, Grain-boundary structure, STEM, Zinc oxide",

author = "Kazutoshi Inoue and Roh, {Ji Young} and Kazuaki Kawahara and Mitsuhiro Saito and Motoko Kotani and Yuichi Ikuhara",

note = "Funding Information: This study was partly supported by grants from PRESTO (Grant No. JPMJPR17N3) from the Japan Science and Technology Agency; the Specially Promoted Research Program (Grant No. 17H06094) from the Japan Society for the Promotion of Science, and the ”Nanotechnology Platform” from the Ministry of Education, Culture, Sports, Science and Technology. Theoretical calculations were partially conducted using the facilities of the Supercomputer Center at the Institute for Solid State Physics at the University of Tokyo. We thank Professor Hiromichi Ohta of Hokkaido University for fabricating thin-film samples by PLD. Publisher Copyright: {\textcopyright} 2021 Acta Materialia Inc.",

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doi = "10.1016/j.actamat.2021.116864",

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AU - Inoue, Kazutoshi

AU - Roh, Ji Young

AU - Kawahara, Kazuaki

AU - Saito, Mitsuhiro

AU - Kotani, Motoko

AU - Ikuhara, Yuichi

N1 - Funding Information: This study was partly supported by grants from PRESTO (Grant No. JPMJPR17N3) from the Japan Science and Technology Agency; the Specially Promoted Research Program (Grant No. 17H06094) from the Japan Society for the Promotion of Science, and the ”Nanotechnology Platform” from the Ministry of Education, Culture, Sports, Science and Technology. Theoretical calculations were partially conducted using the facilities of the Supercomputer Center at the Institute for Solid State Physics at the University of Tokyo. We thank Professor Hiromichi Ohta of Hokkaido University for fabricating thin-film samples by PLD. Publisher Copyright: © 2021 Acta Materialia Inc.

PY - 2021/6/15

Y1 - 2021/6/15

N2 - 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.

AB - 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.

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KW - Zinc oxide

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

Abstract

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