The first principle studies of the structural and vibrational properties of solid -HMX under compression

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	The first principle studies of the structural and vibrational properties of solid -HMX under compression
	L. Y. Lu; D. Q. Wei; X. R. Chen; D. Lian; G. F. Ji; Q. M. Zhang; Z. Z. Gong
	2008
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	106 期号:21-23 页码:2569-2580
摘要	The structural, vibrational and electronic properties of -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (-HMX) crystal under high pressure up to 40 GPa have been studied using density functional theory (DFT). The pressure dependences on the cell volume, lattice constants, and molecular geometry of solid -HMX are presented and discussed. It is found that the N-N bonds are significantly reduced under compression, which may be of importance for initial decomposition. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the -HMX crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.
部门归属	[wei, dong-qing] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china. [lu, lai-yu; wei, dong-qing; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [lian, dan] liaoning univ, coll phys, shenyang 110036, peoples r china. [lu, lai-yu; wei, dong-qing; ji, guang-fu; zhang, qing-ming] beijing inst technol, state key lab explos sci & technol, beijing 00081, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, beijing 110016, peoples r china. [gong, zi-zheng] chinese acad space sci, beijing 100094, peoples r china.;wei, dq (reprint author), shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china;dqwei@sjtu.edu.cn
关键词	-hmx Crystal 1 First Principles Calculations 3 Structure And Vibrational 5 Frequencies Under Compression 7-tetranitro-1 Beta-cyclotetramethylene Tetranitramine 3 Generalized Gradient 5 Approximation 7-te Molecular-dynamics Simulations Electronic-structure
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WOS记录号	WOS:000261765000017
引用统计	被引频次：33[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/321006/32995
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Y. Lu,D. Q. Wei,X. R. Chen,et al. The first principle studies of the structural and vibrational properties of solid -HMX under compression[J]. Molecular Physics,2008,106(21-23):2569-2580.
APA	L. Y. Lu.,D. Q. Wei.,X. R. Chen.,D. Lian.,G. F. Ji.,...&Z. Z. Gong.(2008).The first principle studies of the structural and vibrational properties of solid -HMX under compression.Molecular Physics,106(21-23),2569-2580.
MLA	L. Y. Lu,et al."The first principle studies of the structural and vibrational properties of solid -HMX under compression".Molecular Physics 106.21-23(2008):2569-2580.