Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity.

Context: Dihydroxylammonium 5,5'-biotetrazolium-1,1'-diolate (TKX-50) has two important properties of typical azole energy-containing ionic salts, including high energy and safety. Therefore, in today's era where more emphasis is placed on explosive performance and explosive detonation control conditions, TKX-50 is a very important object of research, and its reaction process in the initial stage of detonation is gradually receiving more and more attention from researchers in the field of energy-containing materials research.

Methods: In this paper, based on first-principles density-functional theory (DFT), the mechanism of chemical bond breakage of TKX-50 under pressure was determined based on the analysis of the strength and stability of chemical bonds inside the TKX-50 molecules using Raman spectroscopy relative intensity analysis.