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Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele
Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele
USF Tampa Graduate Theses and Dissertations
High-nitrogen-content energetic compounds containing multiple N-N bonds are an attractive alternative towards developing new generation of environmentally friendly, and more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure and velocity upon conversion to large amounts of non-toxic, strongly bonded N2 gas. This thesis describes recent advances in the computational discovery of group-I alkali and hydrogen polynitrogen materials at high pressures using powerful first-principles evolutionary crystal structure prediction methods. This is highlighted by the discovery of a new family of materials that consist of long-sought after all-nitrogen N􀀀 5 …