Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles  

作　　者：SONG Hua-Jie HUANG Feng-Lei 宋华杰;黄风雷(State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081)

机构地区：[1]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081

出　　处：《Chinese Physics Letters》2011年第9期205-208,共4页中国物理快报（英文版）

基　　金：by the National Natural Science Foundation of China under Grant No 10832003.

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.

关 键 词：materials adapted 

分 类 号：TQ5[化学工程]