中国物理B ›› 2025, Vol. 34 ›› Issue (8): 86202-086202.doi: 10.1088/1674-1056/ade1c3

所属专题： SPECIAL TOPIC — Structures and properties of materials under high pressure

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Theoretical investigation on the H sublattice in CaH6 and energetic performance

Zhihong Huang(黄植泓)1, Nan Li(李楠)1,†, Jun Zhang(张俊)2,‡, Xiuyuan Li(李修远)1, Zihuan Peng(彭梓桓)1, Chongwen Jiang(江崇文)1, and Changqing Jin(靳常青)2   

  1. 1 State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2025-04-16 修回日期:2025-06-03 接受日期:2025-06-06 出版日期:2025-07-17 发布日期:2025-08-08
  • 通讯作者: Nan Li, Jun Zhang E-mail:leen04@bit.edu.cn;zhang@iphy.ac.cn

Theoretical investigation on the H sublattice in CaH6 and energetic performance

Zhihong Huang(黄植泓)1, Nan Li(李楠)1,†, Jun Zhang(张俊)2,‡, Xiuyuan Li(李修远)1, Zihuan Peng(彭梓桓)1, Chongwen Jiang(江崇文)1, and Changqing Jin(靳常青)2   

  1. 1 State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2025-04-16 Revised:2025-06-03 Accepted:2025-06-06 Online:2025-07-17 Published:2025-08-08
  • Contact: Nan Li, Jun Zhang E-mail:leen04@bit.edu.cn;zhang@iphy.ac.cn

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摘要： Metal superhydride compounds (MSHCs) have attracted much attention in the fields of high-pressure physics due to the superconductivity properties deriving from the metallic-hydrogen-like characteristics and relatively mild synthesis conditions. However, their energetic performance and related potential applications are still open issues till now. In this study, CaH$_{6}$ and NbH$_{3}$, which exhibit evidently differences in their geometric and electronic structures, were chosen as examples of MSHCs to investigate their energetic performance. The structure, bonding features and energetic performance of CaH$_{6}$ and NbH$_{3}$ were predicted based on first-principles calculations. Our results reveal that high-pressure MSHCs always exhibit high energy densities. The range of theoretical energy density of CaH$_{6}$ was predicted as 2.3-5.3 times of TNT, while the value for NbH$_{3}$ was predicted as 1.2 times of TNT. Our study further uncover that CaH$_{6}$ has outstanding energetic properties, which are ascribed to the three-dimensional (3D) aromatic H sublattice and the strong covalent bonding between the H atoms. Moreover, the detonation process and products of rapid energy-release stage of CaH$_{6}$ were simulated via AIMD method, based on which its superior combustion performance was predicted and its specific impulse was calculated as 490.66 s. This study not only enhances the chemical understanding of MSHCs, but also extends the paradigm of traditional energetic materials and provides a new route to design novel high energy density materials.

关键词: metal superhydride compounds, energetic performance, first-principles simulation, high pressure

Abstract: Metal superhydride compounds (MSHCs) have attracted much attention in the fields of high-pressure physics due to the superconductivity properties deriving from the metallic-hydrogen-like characteristics and relatively mild synthesis conditions. However, their energetic performance and related potential applications are still open issues till now. In this study, CaH$_{6}$ and NbH$_{3}$, which exhibit evidently differences in their geometric and electronic structures, were chosen as examples of MSHCs to investigate their energetic performance. The structure, bonding features and energetic performance of CaH$_{6}$ and NbH$_{3}$ were predicted based on first-principles calculations. Our results reveal that high-pressure MSHCs always exhibit high energy densities. The range of theoretical energy density of CaH$_{6}$ was predicted as 2.3-5.3 times of TNT, while the value for NbH$_{3}$ was predicted as 1.2 times of TNT. Our study further uncover that CaH$_{6}$ has outstanding energetic properties, which are ascribed to the three-dimensional (3D) aromatic H sublattice and the strong covalent bonding between the H atoms. Moreover, the detonation process and products of rapid energy-release stage of CaH$_{6}$ were simulated via AIMD method, based on which its superior combustion performance was predicted and its specific impulse was calculated as 490.66 s. This study not only enhances the chemical understanding of MSHCs, but also extends the paradigm of traditional energetic materials and provides a new route to design novel high energy density materials.

Key words: metal superhydride compounds, energetic performance, first-principles simulation, high pressure

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
63.90.+t (Other topics in lattice dynamics) 65.40.-b (Thermal properties of crystalline solids) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)