First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures.

Abstract First-principles calculations were performed to investigate the structural, elastic, electronic and sensitive properties of triclinic TATB crystal. The obtained ground state properties using GGA-PBE method were in agreement with the previous theoretical and experimental data. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy under the hydrostatic pressure from 0 GPa to 30 GPa were calculated and analyzed. Moreover, we found that TATB became more and more hardness with the increasing pressure. Furthermore, comparing the density of states in different pressures, we can find that the electrons of TATB become more active under ambient pressure. Highlights • The elastic constants, bulk and shear modulus, Young's modulus, Poisson's ratio, anisotropy under 0 to 30 GPa were analyzed. • TATB became more and more hardness with the increasing pressure. • Starting from 2 GPa, TATB has changed from brittleness to ductility. • The band structures and density of states of TATB were associated with sensitivity. [ABSTRACT FROM AUTHOR]