中国物理B ›› 2023, Vol. 32 ›› Issue (9): 96302-096302.doi: 10.1088/1674-1056/acce94

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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. 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
  • 收稿日期:2023-04-08 修回日期:2023-04-08 接受日期:2023-04-20 发布日期:2023-08-28
  • 通讯作者: Cheng Lu E-mail:lucheng@calypso.cn
  • 基金资助:
    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).

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. 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
  • Received:2023-04-08 Revised:2023-04-08 Accepted:2023-04-20 Published:2023-08-28
  • Contact: Cheng Lu E-mail:lucheng@calypso.cn
  • Supported by:
    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).

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摘要： 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.

关键词: molecular crystals, high pressure, structure searches, first principles calculations, high energy density materials

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.

Key words: molecular crystals, high pressure, structure searches, first principles calculations, high energy density materials

中图分类号:  (First-principles theory)

  • 63.20.dk
71.20.-b (Electron density of states and band structure of crystalline solids)