Chair-like N_(6)^(6-) in AlN_(3) with high-energy density  

作　　者：郭世泰 徐真真 耿延雷 芮琦 杜殿臣 李建福 王晓丽 Shi-Tai Guo;Zhen-Zhen Xu;Yan-Lei Geng;Qi Rui;Dian-Chen Du;Jian-Fu Li;Xiao-Li Wang(School of Physics and Electronic Information,Yantai University,Yantai 264005,China;School of Physics and Electronic Engineering,Linyi University,Linyi 276005,China)

机构地区：[1]School of Physics and Electronic Information,Yantai University,Yantai 264005,China [2]School of Physics and Electronic Engineering,Linyi University,Linyi 276005,China

出　　处：《Chinese Physics B》2023年第12期150-157,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No.11974154);the Taishan Scholars Special Funding for Construction Projects;the Natural Science Foundation of Shandong Province (Grant No.ZR2022MA004)。

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 N_(6)^(6-) ring with N-N single bonds in the AlN_(3) compound is theoretically predicted through first-principles calculations in conjunction with an unbiased structure searching method.The predicted AlN_(3) phase exhibits high kinetic and thermodynamic stability,along with a high energy density of 5.04 kJ/g relative to AlN and N_(2) 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 N_(6)^(6-)anions within AlN_(3) can be synthesized by compressing AlN and N_(2) at a moderate pressure(46 GPa).These findings present a viable approach for synthesizing and stabilizing the all-nitrogen N_(6)^(6-)anions.

关 键 词：high pressure aluminum nitride electronic property high-energy-density materials 

分 类 号：O469[理学—凝聚态物理]