High-pressure behavior of tetragonal barium carbodiimide, BaNCN

Masubuchi, Yuji; Miyazaki, Suzuka; Song, Peng; Yamamoto, Takafumi; Nakano, Kosuke; Hongo, Kenta; Maezono, Ryo

High-pressure behavior of tetragonal barium carbodiimide, BaNCN

Masubuchi, Yuji; Miyazaki, Suzuka; Song, Peng et al.

Journal of alloys and compounds, 2022, 918, 165632

Permalink : https://hdl.handle.net/2115/92455

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アクセス権	open access
URI	https://hdl.handle.net/2115/92455
タイトル	High-pressure behavior of tetragonal barium carbodiimide, BaNCN
著者	Masubuchi, Yuji ; Miyazaki, Suzuka ; Song, Peng ; Yamamoto, Takafumi ; Nakano, Kosuke ; Hongo, Kenta ; Maezono, Ryo
e-Rad_Researcher 80466440 著者名 Masubuchi, Yuji
著者名 Miyazaki, Suzuka
著者名 Song, Peng
著者名 Yamamoto, Takafumi
著者名 Nakano, Kosuke
著者名 Hongo, Kenta
著者名 Maezono, Ryo
言語	英語
キーワード	Carbodiimide
	Crystal structure
	High-pressure
	X-ray diffraction
	Density functional theory
発行日	2022-10-15
出版者	Elsevier
収録物名	Journal of alloys and compounds
巻(号)	918
ページ	165632
抄録	The high-pressure behavior of tetragonal barium carbodiimide (BaNCN) was investigated by in-situ highpressure X-ray diffraction measurements and first-principles theoretical calculations. No phase transition or decomposition of tetragonal BaNCN was observed during compression to 6.0 GPa and subsequent decompression to ambient pressure. The bulk modulus estimated from the unit cell volume with respect to the applied pressure was 69(2) GPa, which is comparable to that estimated by first-principles calculations. The theoretical calculations indicate that contraction of the Ba-N bond length has a crucial effect on the volume change in response to pressure, whereas the C-N bonds in the NCN2-anions remain robust against the change in pressure. (C) 2022 Published by Elsevier B.V.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
権利情報	©2022. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
PISSN	0925-8388
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.jallcom.2022.165632