The light/impact sensitive orientations of energetic material dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) from first-principles calculations

Dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly explosive material attracting researchers, but the sensitive orientation is out of research in theory. First-principles calculated phonons and electrons are attempted to find the sensitive orientation of TKX-50 and of its derivatives. To discuss the sensitive degree of electrons, the bandgap and effective mass are calculated from electron density states. The phonons are calculated from dynamic matrix to discuss the sensitively vibrational orientation of bonds, revealing the optically sensitive directions in [1 0 0] and [0 1 0]. Also, the mechanical properties are listed from elastic constants to show the resistances to deformation corresponding to the sensitivity under impact.