Chair-like N66- in AlN3 with high-energy density

doi:10.1088/1674-1056/acfd1a

中国物理B ›› 2023, Vol. 32 ›› Issue (12): 126202-126202.doi: 10.1088/1674-1056/acfd1a

Chair-like N₆^6- 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

收稿日期:2023-07-26 修回日期:2023-09-14 接受日期:2023-09-26 出版日期:2023-11-14 发布日期:2023-11-14
通讯作者: Jian-Fu Li, Xiao-Li Wang E-mail:jianfuli@ytu.edu.cn;xlwang@ytu.edu.cn
基金资助:
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).

Chair-like N₆^6- 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

Received:2023-07-26 Revised:2023-09-14 Accepted:2023-09-26 Online:2023-11-14 Published:2023-11-14
Contact: Jian-Fu Li, Xiao-Li Wang E-mail:jianfuli@ytu.edu.cn;xlwang@ytu.edu.cn
Supported by:
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).

1. 附件.pdf(877KB)

摘要/Abstract

摘要： 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 N₆^6- 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 N₆^6- 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 N₆^6- anions.

关键词: high pressure, aluminum nitride, electronic property, high-energy-density materials

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 N₆^6- 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 N₆^6- 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 N₆^6- anions.

Key words: high pressure, aluminum nitride, electronic property, high-energy-density materials

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

62.50.-p

82.40.Fp (Shock wave initiated reactions, high-pressure chemistry) 91.60.Gf (High-pressure behavior)

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 N₆^6- in AlN₃ with high-energy density[J]. 中国物理B, 2023, 32(12): 126202-126202.

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Chair-like N₆^6- in AlN₃ with high-energy density

Chair-like N₆^6- in AlN₃ with high-energy density

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