Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation

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	Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation
	H. L. Cui; G. F. Ji; X. R. Chen; Q. M. Zhang; D. Q. Wei; F. Zhao
	2010
发表期刊	Journal of Chemical and Engineering Data
ISSN	0021-9568
卷号	55 期号:9 页码:3121-3129
摘要	The phase transitions and mechanical properties of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in three pure polymorphs crystals, alpha-, beta-, and delta-phases, have been studied theoretically. isothermal isobaric molecular dynamics (MD) simulations were performed in the temperature range of (5 to 555) K at 0 GPa and the pressure range of (0 to 40) GPa at 298 K. The lattice parameters and volumes show nonlinear dependence on the temperature and pressure. In the high-temperature regime, there exist two phase transitions, that is, from beta- to alpha-HMX at 360 K and from alpha- to delta-HMX at 440 K. Under high pressure, the beta-HMX transition to delta-HMX is shown at 27 GPa and 298 K. Within the range of temperature and pressure studies, it can be deduced that the beta-HMX at lower temperatures and higher pressures, the alpha-HMX at higher pressures, and the delta-HMX at lower temperatures have better malleability.
部门归属	[cui, hong-ling; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. [cui, hong-ling; ji, guang-fu; zhao, feng] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. [ji, guang-fu; zhang, qing-ming; wei, dong-qing] beijing inst technol, state key lab explos sci & technol, beijing 100081, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wei, dong-qing] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china.;ji, gf (reprint author), sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china;cyfjkf@caep.ac.cn xrchen@126.com
关键词	Polymer-bonded Explosives 1 Equation-of-state 3 Ab-initio 5 Beta-hmx 7-tetranitro-1 3 5 Elastic Properties 7-tetraazacyclooctane Hmx Solid Hmx Pressure Temperature Compression
URL	查看原文
WOS记录号	WOS:000281567000030
引用统计	被引频次：31[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31051
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. L. Cui,G. F. Ji,X. R. Chen,et al. Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation[J]. Journal of Chemical and Engineering Data,2010,55(9):3121-3129.
APA	H. L. Cui,G. F. Ji,X. R. Chen,Q. M. Zhang,D. Q. Wei,&F. Zhao.(2010).Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation.Journal of Chemical and Engineering Data,55(9),3121-3129.
MLA	H. L. Cui,et al."Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation".Journal of Chemical and Engineering Data 55.9(2010):3121-3129.