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- W2653479696 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." @default.
- W2653479696 created "2017-06-30" @default.
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- W2653479696 date "2018-01-01" @default.
- W2653479696 modified "2023-09-27" @default.
- W2653479696 title "First principles investigation of nitrogen-rich energetic materials" @default.
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- W2653479696 doi "https://doi.org/10.1063/1.5044992" @default.
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