Pressure-Stabilized High-Energy-Density Material YN10

Polynitrogen compounds have been intensively studied for potential applications as high energy density materials, especially in energy and military fields. Here, using the swarm intelligence algorithm in combination with first-principles calculations, we systematically explored the variable stoichiometries of yttrium–nitrogen compounds on the nitrogen-rich regime at high pressure, where a new stable phase of YN10 adopting I4/m symmetry was discovered at the pressure of 35 GPa and showed metallic character from the analysis of electronic properties. In YN10, all the nitrogen atoms were sp2-hybridized in the form of N5 ring. Furthermore, the gravimetric and volumetric energy densities were estimated to be 3.05 kJ/g and 9.27 kJ/cm-1 respectively. Particularly, the calculated detonation velocity and pressure of YN10 (12.0 km/s, 82.7 GPa) was higher than that of TNT (6.9 km/s, 19.0 GPa) and HMX (9.1 km/s, 39.3 GPa), making it a potential candidate as a high-energy-density material.

Oxidation of o-Dioxime by (Diacetoxyiodo)benzene: A Green and Mild Access to Furoxans

Furoxan has been widely used in the field of high energy density materials because of its excellent properties such as high ener-gy density, high standard enthalpy of formation and high...

Computational Investigation and Screening of High-Energy-Density Materials: Based on Nitrogen-Rich 1,2,4,5-tetrazine Energetic Derivatives

In the present work, the geometric structures, the frontier molecular orbitals and the enthalpy of formation (HOF) of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the B3LYP/6-311+G* method of density functional theory. Meanwhile, we also predicted the stability, detonation properties and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior enthalpy of formation far exceeding that of common explosives RDX and HMX, ranging from 859kJ·mol-1-1532kJ·mol-1. In addition, the detonation performance (Q = 1426cal·g-1 -1804cal·g-1; P = 29.54GPa - 41.84GPa; D = 8.02km·s-1 - 9.53km·s-1), which is superior to TATB and TNT. It is also concluded that the introduction of coordination oxygen on the tetrazine ring can improve the HOF, density and detonation performance of the title compound, and -NH-NH- bridge and -NHNO2 group are also the perfect combination to increase these values. In view of stability, because of the fascinating performance of D3 (ρ =1.89g·cm-3; D = 9.38km·s-1; P = 40.13GPa)，E3(ρ = 1.87g·cm-3; D = 9.19km·s-1; P = 38.35GPa), F1 (ρ = 1.87g·cm-3; D = 9.42km·s-1; P = 40.23GPa) and F3 (ρ= 1.92g·cm-3; D = 9.53km·s-1; P = 41.84GPa), makes them very attractive to be chosen as HEDMs.