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High-pressure behavior of tetragonal barium carbodiimide, BaNCN
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| Title: | High-pressure behavior of tetragonal barium carbodiimide, BaNCN |
| Authors: | Masubuchi, Yuji Browse this author →KAKEN DB | | Miyazaki, Suzuka Browse this author | | Song, Peng Browse this author | | Yamamoto, Takafumi Browse this author | | Nakano, Kosuke Browse this author | | Hongo, Kenta Browse this author | | Maezono, Ryo Browse this author |
| Keywords: | Carbodiimide | | Crystal structure | | High-pressure | | X-ray diffraction | | Density functional theory |
| Issue Date: | 15-Oct-2022 |
| Publisher: | Elsevier |
| Journal Title: | Journal of alloys and compounds |
| Volume: | 918 |
| Start Page: | 165632 |
| Publisher DOI: | 10.1016/j.jallcom.2022.165632 |
| Abstract: | 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. |
| Rights: | ©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/ | | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/92455 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 鱒渕 友治
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