The Temperature-Dependent Thermal Expansion of 2,6-Diamino-3,5-dinitropyrazine-1-oxide Effected by Hydrogen Bond Network Relaxation

<div><p>The temperature-dependent thermal expansion of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) was investigated by using powder X-ray diffraction (PXRD) together with Rietveld refinement to estimate the dimension at a crystal lattice level. In the temperature range of 30–200°C, the coefficient of thermal expansion (CTE) of LLM-105 is temperature dependent, which is different from other explosives, such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), 2,2′,4,4′,6,6′-hexanitrostilbene (HNS) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), with constant CTEs. The results of temperature-dependent infrared (IR) spectra indicated that the intermolecular hydrogen bond network relaxes with increasing temperature, which results in temperature-dependent thermal expansion. In this work, more accurate CTEs for LLM-105 crystals are obtained and the effects of the hydrogen bond network on the thermal expansion are further clarified. These results are beneficial to the design of materials with structural peculiarities and as-expected thermal expansion to satisfy different application requirements.</p>