First Principles Investigation of Nitrogen-rich Energetic Materials

Authors

Brad Steele, University of South FloridaFollow
Ivan I. Oleynik, University of South FloridaFollow

Document Type

Conference Proceeding

Publication Date

2018

Digital Object Identifier (DOI)

https://doi.org/10.1063/1.5044992

Abstract

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.

Was this content written or created while at USF?

Yes

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.
https://digitalcommons.usf.edu/phy_facpub/68