Trends of the macroscopic behaviors of energetic compounds: insights from first-principles calculations

2019 ◽  
Vol 21 (43) ◽  
pp. 24034-24041
Author(s):  
Chuli Sun ◽  
Weijing Zhang ◽  
Yongjun Lü ◽  
Feng Wang ◽  
Wei Guo ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Energetic Compounds ◽  
High Energy Density Materials ◽  
The Relationship

Studies on the relationship between the microscopic properties and macroscopic behaviors of energetic compounds may provide clues for the synthesis and assessment of novel high energy density materials.

Metallic and anti-metallic properties of strongly covalently bonded energetic AlN5 nitrides

2019 ◽  
Vol 21 (22) ◽  
pp. 12029-12035 ◽  
Author(s):  
Zhao Liu ◽  
Da Li ◽  
Yan Liu ◽  
Tian Cui ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Energy Density ◽  
First Principles ◽  
High Hardness ◽  
High Energy ◽  
High Energy Density ◽  
First Principles Calculations ◽  
Covalently Bonded

Nitrogen-rich AlN5 with high energy density and high hardness has been predicted by the first principles calculations.

scholarly journals Molecular Design of Long Intra-annular Nitrogen Chains：3H-tetrazolo[1,5-d]tetrazole-Based High-Energy-Density Materials

2021 ◽  
Author(s):  
Xiuxiu Zhao ◽  
Yingchao Zhang ◽  
Congxia Xie ◽  
Long Tan
Keyword(s):  
Energy Density ◽  
Detonation Velocity ◽  
Molecular Design ◽  
Dft Method ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Pressure ◽  
Thermal Decomposition Mechanism ◽  
Energetic Compounds ◽  
High Energy Density Materials

Energetic compounds containing long nitrogen chain, have been a research hotspot. Fused heterocycles are stable due to their aromatic systems. The compound obtained by combining long nitrogen chain and fused ring can not only retain good energetic property, but also ensure better stability. This work designed eight fused heterocycle-based energetic compounds, 3H-tetrazolo[1,5-d]tetrazole (1) and its derivatives (2-8), containing a nitrogen chain with seven nitrogen atoms. The HOF, thermal stability, and energetic properties of these compounds were studied by using the DFT method. The results show that the introduction of -NO2, -N3, -NF2, -ONO2, -NHNO2 groups increased the density, HOF, detonation velocity, and detonation pressure greatly. The densities of 3, 5, 7, and 8 fall within the range designated for high-energy-density materials. The calculated detonation velocity of the compounds 3 and 8 are up to 9.86 km s-1 and 9.78 km s-1, which are superior to that of CL-20. The kinetic study of the thermal decomposition mechanism indicates that the N-R bonds maybe not the weakest bonds of these compounds. The tetrazole ring opening of the heterocycle-based energetic compounds, followed by N2 elimination is predicted to be the primary decomposition channel, whether or not they have substituent groups.

scholarly journals Novel catenated N6energetic compounds based on substituted 1,2,4-triazoles: synthesis, structures and properties

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13755-13763 ◽  
Author(s):  
Yanan Li ◽  
Bin Wang ◽  
Pei Chang ◽  
Jianjian Hu ◽  
Tao Chen ◽  
...  
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Energetic Compounds ◽  
Structures And Properties ◽  
High Energy Density Materials

Novel catenated N6energetic compounds based on substituted 1,2,4-triazoles were synthesized, which can be used as new high energy-density materials.

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