Thermal expansion characteristics of high energy insensitive explosive α-NTO

Thermal expansion is an important structural parameter to evaluate the structural stability and performance reliability of energetic materials. In order to further understand the thermal expansion characteristics and mechanism of high-energy insensitive explosive 3-nitro-1, 2, 4-triazol-5-one (NTO), the thermal expansion characteristics of alpha-NTO were studied by in-situ X-ray diffraction (XRD) technique. Based on the Rietveld full-spectrum fitting structure refinement principle, the thermal expansion coefficient of alpha-NTO was obtained. The results show that alpha-NTO exhibits obvious reversible anisotropic thermal expansion under the action of thermal field. Based on infrared and Raman spectroscopy combined with theoretical calculation methods, the crystal packing structure of alpha-NTO at different temperatures and its correlation with thermal expansion characteristics were studied. It is believed that the functional groups that produce hydrogen bonds and hydrogen bond receptors in the crystal structure of alpha-NTO under thermal stimulation play a leading role. At the same time, compared with the thermal expansion characteristics of other explosive crystals, the influence of crystal packing on the thermal stability of explosive crystal structure was analyzed. The results show that the thermal expansion anisotropy of layered packing explosive crystals with strong hydrogen bonding is more obvious.

Automated summary

The study reveals that high-energy insensitive explosive 3-nitro-1,2,4-triazol-5-one (NTO) exhibits obvious reversible anisotropic thermal expansion under thermal field. The functional groups that produce hydrogen bonds and hydrogen bond receptors play a leading role. Compared with other explosive crystals, layered packing explosive crystals with strong hydrogen bonding show more distinct thermal expansion anisotropy.