First Principles Investigation of Nitrogen-rich Energetic Materials
Digital Object Identifier (DOI)
The polymorphism of the highly energetic crystal TKX-50 is investigated as a function of hydrostatic pressure using first-principles evolutionary crystal structure prediction methods. Crystal structures are built using the bistetrazole-diolate (C2N8O2) and ammonium hydroxyl (NH3HO) molecular motifs. The pressure-induced polymorphic phase transitions from the ambient pressure phase to phases with C2/c and P21/c space groups are predicted to occur at pressures of 19.9 GPa and 30.2 GPa respectively. The crystal structures of these two phases have different hydrogen bond lengths, which may affect the sensitivity of this energetic material.
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Citation / Publisher Attribution
AIP Conference Proceedings, v. 1979, art. 150036
Scholar Commons Citation
Steele, Brad and Oleynik, Ivan I., "First Principles Investigation of Nitrogen-rich Energetic Materials" (2018). Physics Faculty Publications. 68.