Oxygen segregation at coherent grain boundaries of cubic boron nitride

Chunlin Chen; Shuhui Lv; Zhongchang Wang; Mitsuhiro Saito; Naoya Shibata; Takashi Taniguchi; Yuichi Ikuhara

doi:10.1063/1.4795300

Oxygen segregation at coherent grain boundaries of cubic boron nitride

Chunlin Chen, Shuhui Lv, Zhongchang Wang, Mitsuhiro Saito, Naoya Shibata, Takashi Taniguchi, Yuichi Ikuhara

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

7 Citations (Scopus)

Abstract

Segregation of even a trace amount of impurities to grain boundaries (GBs) can often modify properties of polycrystalline materials. Here, we demonstrate, by a combined study of advanced transmission electron microscopy with atomistic first-principles calculations to two coherent Σ9 and Σ3 GBs of cubic boron nitride (BN), that the two GBs are inclined to trap oxygen, which induces notable electronic states at Fermi level in the forbidden band gap of bulk BN and lowers the GB adhesion energies significantly. Such GB weakening by oxygen segregation is attributed to the lessened charge transfer between grains and more ionic bonding nature at GB.

Original language	English
Article number	091607
Journal	Applied Physics Letters
Volume	102
Issue number	9
DOIs	https://doi.org/10.1063/1.4795300
Publication status	Published - 2013 Mar 4

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.4795300

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title = "Oxygen segregation at coherent grain boundaries of cubic boron nitride",

abstract = "Segregation of even a trace amount of impurities to grain boundaries (GBs) can often modify properties of polycrystalline materials. Here, we demonstrate, by a combined study of advanced transmission electron microscopy with atomistic first-principles calculations to two coherent Σ9 and Σ3 GBs of cubic boron nitride (BN), that the two GBs are inclined to trap oxygen, which induces notable electronic states at Fermi level in the forbidden band gap of bulk BN and lowers the GB adhesion energies significantly. Such GB weakening by oxygen segregation is attributed to the lessened charge transfer between grains and more ionic bonding nature at GB.",

author = "Chunlin Chen and Shuhui Lv and Zhongchang Wang and Mitsuhiro Saito and Naoya Shibata and Takashi Taniguchi and Yuichi Ikuhara",

note = "Funding Information: The characterizations were conducted at the research Hub for Advanced Nano Characterization at the Univ. of Tokyo supported by the MEXT of Japan. C.C. thanks financial support from a Grant-in-Aid for Young Scientists (B) (Grant No. 24760532). S.L. thanks Japan Society for the Promotion of Science (JSPS) program for the financial support. Z.W. appreciates financial supports from a Grant-in-Aid for Young Scientists (A) (Grant No. 24686069) and a Challenging Exploratory Research (Grant No. 24656376).",

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doi = "10.1063/1.4795300",

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T1 - Oxygen segregation at coherent grain boundaries of cubic boron nitride

AU - Chen, Chunlin

AU - Lv, Shuhui

AU - Wang, Zhongchang

AU - Saito, Mitsuhiro

AU - Shibata, Naoya

AU - Taniguchi, Takashi

AU - Ikuhara, Yuichi

N1 - Funding Information: The characterizations were conducted at the research Hub for Advanced Nano Characterization at the Univ. of Tokyo supported by the MEXT of Japan. C.C. thanks financial support from a Grant-in-Aid for Young Scientists (B) (Grant No. 24760532). S.L. thanks Japan Society for the Promotion of Science (JSPS) program for the financial support. Z.W. appreciates financial supports from a Grant-in-Aid for Young Scientists (A) (Grant No. 24686069) and a Challenging Exploratory Research (Grant No. 24656376).

PY - 2013/3/4

Y1 - 2013/3/4

N2 - Segregation of even a trace amount of impurities to grain boundaries (GBs) can often modify properties of polycrystalline materials. Here, we demonstrate, by a combined study of advanced transmission electron microscopy with atomistic first-principles calculations to two coherent Σ9 and Σ3 GBs of cubic boron nitride (BN), that the two GBs are inclined to trap oxygen, which induces notable electronic states at Fermi level in the forbidden band gap of bulk BN and lowers the GB adhesion energies significantly. Such GB weakening by oxygen segregation is attributed to the lessened charge transfer between grains and more ionic bonding nature at GB.

AB - Segregation of even a trace amount of impurities to grain boundaries (GBs) can often modify properties of polycrystalline materials. Here, we demonstrate, by a combined study of advanced transmission electron microscopy with atomistic first-principles calculations to two coherent Σ9 and Σ3 GBs of cubic boron nitride (BN), that the two GBs are inclined to trap oxygen, which induces notable electronic states at Fermi level in the forbidden band gap of bulk BN and lowers the GB adhesion energies significantly. Such GB weakening by oxygen segregation is attributed to the lessened charge transfer between grains and more ionic bonding nature at GB.

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Oxygen segregation at coherent grain boundaries of cubic boron nitride

Abstract

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