Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

摘要: The influence of pressure on the thermodynamic, structural, and elastic properties 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T = 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for exchange-correlation part total energy, ultrasoft pseudopotentials. equilibrium unit cell parameters, cold compression curve range 0–50 GPa sound speeds computed. effect finite structure TATB elucidated from analysis relative changes intra- intermolecular geometrical parameters. For first time, full constants this zero non-zero pressures determined ab initio calculations. resulted elastic, acoustic shown to be good agreement available experimental theoretical data.