Hydrostatic and uniaxial compression studies of 1,3,5-triamino-2,4,6-trinitrobenzene using density functional theory with van der Waals correction

Hydrostatic and uniaxial compressions of 1,3,5-triamino-2,4,6-trinitrobenzene were investigated using first-principles density functional theory with an empirical van der Waals correction. The equilibrium structural and elastic properties and the hydrostatic equation of state are in good agreement with available experimental data. Physical properties such as the principal stresses, shear stresses, band gap, and the change in energy per atom as a function of compression ratio V/V-0 in the directions normal to the (100), (010), (001),(110), (101), (011), and (111) crystallographic planes were calculated, showing highly anisotropic behavior under uniaxial compressions. (C) 2010 American Institute of Physics. [doi:10.1063/1.3361407]