Chiang Mai Journal of Science

1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) crystal was examined by density functional theory (DFT) calculations. Molecular dynamics (MD) method was used to investigate TATB-based polymer-bonded explosive (PBX) with fluorine containing polymer F₂₃₁₄. The elastic constants and mechanical properties (tensile modulus, bulk modulus, shear modulus, Poission ratio, etc) were reported for the TATB-based PBXs on different crystalline surfaces. The mechanical properties for TATB (100)/F₂₃₁₄ were evaluated at different temperatures. The mechanical properties of TATB/F₂₃₁₄ interface based on tensile-shear test were performed in different loading angles. The results show that electronic properties, including electronic and nuclear Fukui functions, provided a fundamental understanding of the electronic structure of TATB crystal. The mechanical properties of TATB can be effectively improved by the addition of small amounts of fluorine polymer F₂₃₁₄. TATB/F₂₃₁₄ deforms more easily with the increasing temperatures. The coupled stress of interface under different loading angles is gradually decreasing.