摘要We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by introducing a factor of (1+1.5 × 10−4 T) into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams–Stone–Misquitta method. The predicted values are within an accuracy of 1% of the density from 0 to 430 K and closely reproduced the RDX densities under hydrostatic compression. This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected, which is a long-standing issue in the field of energetic materials.
Abstract：We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by introducing a factor of (1+1.5 × 10−4 T) into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams–Stone–Misquitta method. The predicted values are within an accuracy of 1% of the density from 0 to 430 K and closely reproduced the RDX densities under hydrostatic compression. This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected, which is a long-standing issue in the field of energetic materials.
SONG Hua-Jie;HUANG Feng-Lei**
. Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles[J]. 中国物理快报, 2011, 28(9): 96103-096103.
SONG Hua-Jie, HUANG Feng-Lei**
. Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles. Chin. Phys. Lett., 2011, 28(9): 96103-096103.
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