Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11019654 | Physica B: Condensed Matter | 2019 | 33 Pages |
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 0â¯GPa to 30â¯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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Han Qin, Bao-Luo Yan, Mi Zhong, Cheng-Lu Jiang, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu,