RESUMEN
Aluminized explosive has attracted more and more attention in recent years because of its high explosive heat and high power. Al2O and AlO are indispensable aluminum oxides in the explosion process of aluminized explosives. The study of the physical properties of solid Al2O and AlO under pressure may play an important role in the understanding of the explosion mechanism of aluminized explosives. CONTEXT: The structures, cold-pressed lines and electronic properties of cubic Al2O and AlO are calculated and analyzed based on first-principles calculation in this paper. The optimized structures of Al2O and AlO are in good agreement with those previously studied. The cold pressure line shows that the specific volumes of Al2O and AlO decrease with increasing pressure. The peak values and peak positions of density of state of Al2O and AlO change greatly under pressure. METHODS: The CASTEP code was used to execute these calculations throughout the present work, where the plane-wave basis set and norm conserving pseudopotential were employed.
RESUMEN
Benefiting from the new strategy of oxidative azo coupling of the N-NH2 moiety, a series of energetic nitrogen-rich molecules with long catenated nitrogen chains have been successfully synthesized. As one of them, the synthesized 1,1'-azobis-1,2,3-triazole shows excellent thermal stability, great explosive performance, and special photochromic properties, which has caused widespread concern. To further characterize its performance, the structural, electronic, vibrational, mechanical, and thermodynamic properties of 1,1'-azobis-1,2,3-triazole were investigated based on the first-principles density functional theory calculations. The obtained structural parameters are consistent with previous results. We used the band structure, density of states, Mulliken charges, bond populations, and electron density to analyze the electronic properties and chemical bonding. The vibrational frequency regions (396.51-3210.12 cm-1) were assigned to the corresponding vibrational modes. Furthermore, mechanical properties of 1,1'-azobis-1,2,3-triazole are also calculated. Finally, the thermodynamic properties of 1,1'-azobis-1,2,3-triazole were calculated, including the specific heat at constant volume Cv, temperature*entropy TS, enthalpy H, Gibbs free energy G, and Debye temperature ΘD.
RESUMEN
The present paper reports the high resolution transient Raman laser testing technology under two-stage light gas-gun loading experiment, and its application to studying the Raman spectroscopy of shocked benzene. In the experiments, the frequency shift of C-C stretching vibration (992 cm(-1)) and C-H stretching vibration peak (3 061 cm(-1)) in the low pressure section (less than 8 GPa) varies linearly with the pressure, and the results agree well with reported data in the literature. The structural changes in liquid benzene about 13 GPa were clarified firstly by the Raman spectral technique; the experimental results show that at a pressure of 9.7 GPa, the structural change of liquid benzene has taken place, not reported in the literature about 13 GPa. But the composition in the production is not clear. The measurement system provides an effective means to study the microstructure changes of transparent and translucent material under dynamic loading experiment.