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- W2572306838 abstract "The experimental pressure dependent Raman spectra of triamino-trinitrobenzene (TATB) are determined up to 24.5 GPa, and compared with those obtained using density functional theory (DFT) up to 27 GPa. The density functional theory calculations include the Grimme empirical van der Waals correction, as well as corrections for both thermal and zero-point energy contributions to pressure. DFT-predicted crystal structure of TATB at ambient conditions, the equation of state, and Raman spectra up to 24.5 GPa are in good agreement with experiment. Pressure-dependence of specific vibrational modes is discussed in detail. Further, the comparison of experimental and calculated Raman spectra of TATB offers evidence that no first-order polymorphic phase transition occurs at least up to 27 GPa." @default.
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- W2572306838 date "2017-01-01" @default.
- W2572306838 modified "2023-10-06" @default.
- W2572306838 title "Experimental and theoretical investigation of pressure-dependent Raman spectra of triaminotrinitrobenzene (TATB) at high pressures" @default.
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- W2572306838 doi "https://doi.org/10.1063/1.4971499" @default.
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