The first-principle study on the equation of state of HMX under high pressure  

作　　者：CHEN Jun LONG Yao LIU YongGang NIE FuDe SUN JinShan 

机构地区：[1]Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009-26, Beijing 100083, China [2]Institute of Chemical Materials, CAEP, Mianyang 621900, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2011年第5期831-835,共5页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 10774017, 10475058 and 10976004);the National Basic Research Program of China (Grant No. 61383);the Foundation of National Key Laboratory (Grant No. 9140C6901031004);Development Foundation of China Academy of Engineering Physics (Grant Nos. 2010A0201008 and 2009A0101001);Defense Industrial Technology Development Program (Grant No. B1520110002)

摘　　要：The equation of states （EOS） of high energy explosive HMX （octahydro-l,3,5,7-tetranitro-1,3,5,7-tetrazocine） has been studied by using the first principle method. Our results include the lattice constants, elastic constants, and the dependence of total en- ergy and pressure on volume for β- and 5-HMX. The calculated elastic constants and the pressure-volume relationship of ^-HMX are also compared with the experimental values. The theoretical tensile experiments are implemented on the 13-HMX. The atomic-scale analysis displays that the fracture originates from the intermolecule of HMX and is possibly due to the weak interaction of intermolecules.The equation of states (EOS) of high energy explosive HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) has been studied by using the first principle method. Our results include the lattice constants, elastic constants, and the dependence of total energy and pressure on volume for βand δ-HMX. The calculated elastic constants and the pressure-volume relationship of β-HMX are also compared with the experimental values. The theoretical tensile experiments are implemented on the β-HMX. The atomic-scale analysis displays that the fracture originates from the intermolecule of HMX and is possibly due to the weak interaction of intermolecules.

关 键 词：HMX equation of states the In-st-principle method 

分 类 号：TQ013.1[化学工程] O561.2[理学—原子与分子物理]