Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Su Yan¹, Fan Junyu¹, Zheng Zhaoyang², Zhao Jijun^{1, †}, Song Huajie^{3, ‡}

(color online) (a)–(c) Lattice parameters and (d) unit cell volume compression of TATB crystal as a function of pressure. Experimental results are from Ref. [4] and computational results are from Refs. [17] and [27].