A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure
H Fan and Y Long and L Ding and J Chen and FD Nie, COMPUTATIONAL MATERIALS SCIENCE, 131, 321-332 (2017).
The elastic properties and thermodynamic properties of insensitive high explosive 1,3,5-triamino-2,4,6trinitrobenzene (TATB) are investigated by using molecular dynamics simulation. We first analyse the elastic anisotropy of TATB, which makes up for the shortage of research on the anisotropic mechanical properties of explOsives. The three-dimensional contours and their planar projections of Young's modulus and shear modulus are plotted to illustrate the anisotropy in elasticity. TATB shows high elastic anisotropy and strong dependence on direction. With pressure increasing from 0 to 50 GPa, the anisotropy of Young's modulus shows a decreasing trend, while the anisotropy of shear modulus exhibits an increasing trend. Based on Debye theory and phonon dispersion model, we use a method derived by our group to calculate the thermal conductivity of TATB in the temperature range 0-700 K and pressure range 030 GPa. The calculated thermal conductivity at 300 K and 0 GPa is 0.53 W/m K, which is in agreement with the available experimental results. Using Cahill's model, the minimum anisotropic thermal conductivity of TATB is discussed. The results indicate that the thermal conductivity of TATB has strong dependence on direction. (C) 2017 Elsevier B.V. All rights reserved.
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