| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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New carbon-nitrogen-oxygen compounds as high energy density materials |
| Junyu Shen(沈俊宇)1, Qingzhuo Duan(段青卓)1, Junyi Miao(苗俊一)1, Shi He(何适)2, Kaihua He(何开华)1, Wei Dai(戴伟)3, and Cheng Lu(卢成)1,† |
1 School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, China;
2 Faculty of Materials Science and Chemistry, China University of Geosciences (Wuhan), Wuhan 430074, China;
3 School of Mathematics and Physics, Jingchu University of Technology, Jingmen 448000, China |
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Abstract Molecular crystals are complex systems exhibiting various crystal structures, and accurately modeling the crystal structures is essential for understanding their physical behaviors under high pressure. Here, we perform an extensive structure search of ternary carbon-nitrogen-oxygen (CNO) compound under high pressure with the CALYPSO method and first principles calculations, and successfully identify three polymeric CNO compounds with Pbam, C2/m and I$\overline 4 $m2 symmetries under 100 GPa. More interestingly, these structures are also dynamically stable at ambient pressure, and are potential high energy density materials (HEDMs). The energy densities of Pbam, C2/m and I$\overline 4 $m2 phases of CNO are about 2.30 kJ/g, 1.37 kJ/g and 2.70 kJ/g, respectively, with the decompositions of graphitic carbon and molecular carbon dioxide and α-N (molecular N2) at ambient pressure. The present results provide in-depth insights into the structural evolution and physical properties of CNO compounds under high pressures, which offer crucial insights for designs and syntheses of novel HEDMs.
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Received: 08 April 2023
Revised: 08 April 2023
Accepted manuscript online: 20 April 2023
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PACS:
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63.20.dk
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(First-principles theory)
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31.15.E-
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 12174352 and 12111530103), the Fundamental Research Funds for the Central Universities, and China University of Geosciences (Wuhan) (Grant No. G1323523065). |
Corresponding Authors:
Cheng Lu
E-mail: lucheng@calypso.cn
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Cite this article:
Junyu Shen(沈俊宇), Qingzhuo Duan(段青卓), Junyi Miao(苗俊一), Shi He(何适),Kaihua He(何开华), Wei Dai(戴伟), and Cheng Lu(卢成) New carbon-nitrogen-oxygen compounds as high energy density materials 2023 Chin. Phys. B 32 096302
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