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2 Central European Journal of Energetic Materials

2 2015

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Predicted Crystal Structures, Analysis, Impact Sensitivities and Morphology of Solid High-Energy Complexes: Alkaline-Earth Carbohydrazide Perchlorates

Liu Y., Zhang R., Feng C.-G., Yang L., Zhang T.-L.

Central European Journal of Energetic Materials

2015

Vol. 12, no. 2

229--248

The crystal structures, density of states, energy gap, thermodynamic properties, impact sensitivities and morphology of beryllium carbohydrazide perchlorate ([Be(CHZ)3](ClO4)2), magnesium carbohydrazide perchlorate ([Mg(CHZ)3](ClO4)2), calcium carbohydrazide perchlorate ([Ca(CHZ)3] (ClO4)2), strontium carbohydrazide perchlorate ([Sr(CHZ)3](ClO4)2) and barium carbohydrazide perchlorate ([Ba(CHZ)3](ClO4)2) were investigated using the density functional theory (DFT) and crystal morphology theory. The results show that all of the complexes have six-coordinated distorted octahedra, which is different from previous works. This was rationalised by consideration of the intermolecular interactions in the crystal structures. Hence the crystal structure is now more reliable. The chemical reactions of the whole molecule may be triggered by an electron transition of CHZ or ClO4 −. Furthermore the energy gaps were observed, and the values of the impact sensitivities were inferred to have the following sequence: [Be(CHZ)3](ClO4)2 > [Mg(CHZ)3](ClO4)2 > [Sr(CHZ)3](ClO4)2 > [Ca(CHZ)3](ClO4)2 > [Ba(CHZ)3](ClO4)2. In addition, the thermodynamic equations at 25-1000 K were obtained. The positive values of the standard molar free enthalpies shows that carbohydrazide perchlorates are stable at 298.15 K. The (1 0 -1) and (0 0 2) faces are the most important growth directions of the crystal morphologies, and have the minimum growth rates. From the cleaved main growth faces, it can be deduced that surface active agents with active hydrogen atoms in the functional groups could be used as crystal-control reagents to control the crystal morphology for alkaline-earth carbohydrazide perchlorates.

Energetic Nitrogen-rich Salts

Wu J.-W., Zhang J.-G., Zhang T.-L., Yang L.

Central European Journal of Energetic Materials

2015

Vol. 12, no. 3

417--437

Energetic salts as a unique class of energetic materials have recently been investigated widely, since they possess advantages over their atomically similar nonionic analogues – they tend to exhibit lower vapor pressures, higher densities and better thermal stabilities. Furthermore, these salts are readily improved upon by the appropriate combination of different cations and anions. Over the last twenty years, our group has continued to synthesize and study novel ionic energetic materials. Here, we have summarized all of the series of nitrogen-rich energetic salts. This review gives an overview of the various studies dealing with synthetic aspects and some of the physicochemical properties of ionic compounds that are based on ammonia, guanidine, semicarbazide, carbohydrazide, tetrazine, tetrazole, triazole and imidazole. In addition, their potential applications in the fields of explosives and propellants are discussed. We hope these investigations will be helpful in providing a wider insight for future research in the area of energetic salts.