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Chair-like N66- in AlN3 with high-energy density |
| Shi-Tai Guo(郭世泰)1,2, Zhen-Zhen Xu(徐真真)1, Yan-Lei Geng(耿延雷)1, Qi Rui(芮琦)2, Dian-Chen Du(杜殿臣)2, Jian-Fu Li(李建福)1,†, and Xiao-Li Wang(王晓丽)2,‡ |
1 School of Physics and Electronic Information, Yantai University, Yantai 264005, China;
2 School of Physics and Electronic Engineering, Linyi University, Linyi 276005, China |
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Abstract The search for stable novel polynitrogen clusters has garnered significant attention in the field of energetic materials due to their potential applications as high-energy-density materials. In this study, a chair-like N66- ring with N-N single bonds in the AlN3 compound is theoretically predicted through first-principles calculations in conjunction with an unbiased structure searching method. The predicted AlN3 phase exhibits high kinetic and thermodynamic stability, along with a high energy density of 5.04 kJ/g relative to AlN and N2 gas. Additionally, its detonation velocity and pressure are estimated to reach 12.93 km/s and 1009.63 kbar, respectively. These values are greater than those of TNT and HMX, positioning it as a promising candidate for high-energy-density materials in the field of explosive combustion. The analysis of electronic properties and the related chemical bonding patterns indicates that the compounds are stabilized by both Coulomb interactions and covalent bonds. More importantly, the calculated formation of enthalpy indicates that the N66- anions within AlN3 can be synthesized by compressing AlN and N2 at a moderate pressure (46 GPa). These findings present a viable approach for synthesizing and stabilizing the all-nitrogen N66- anions.
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Received: 26 July 2023
Revised: 14 September 2023
Accepted manuscript online: 26 September 2023
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PACS:
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62.50.-p
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(High-pressure effects in solids and liquids)
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82.40.Fp
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(Shock wave initiated reactions, high-pressure chemistry)
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91.60.Gf
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(High-pressure behavior)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No.11974154), the Taishan Scholars Special Funding for Construction Projects, and the Natural Science Foundation of Shandong Province (Grant No.ZR2022MA004). |
Corresponding Authors:
Jian-Fu Li, Xiao-Li Wang
E-mail: jianfuli@ytu.edu.cn;xlwang@ytu.edu.cn
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Cite this article:
Shi-Tai Guo(郭世泰), Zhen-Zhen Xu(徐真真), Yan-Lei Geng(耿延雷), Qi Rui(芮琦), Dian-Chen Du(杜殿臣), Jian-Fu Li(李建福), and Xiao-Li Wang(王晓丽) Chair-like N66- in AlN3 with high-energy density 2023 Chin. Phys. B 32 126202
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