The pressure-induced phase transition of the solid -HMX

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	The pressure-induced phase transition of the solid -HMX
	L. Y. Lu; D. Q. Wei; X. R. Chen; G. F. Ji; X. J. Wang; J. Chang; Q. M. Zhang; Z. Z. Gong
	2009
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	107 期号:22 页码:2373-2385
摘要	The structural, vibrational and thermodynamic properties of -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (-HMX) crystal have been studied using the isothermal-isobaric molecular dynamics (NPT-MD) simulations. The variations of cell volume, lattice constants and molecular geometry of solid -HMX are presented and discussed at different pressure and temperature. It was found that the N-N bond is significantly lengthened with increasing temperature, which suggests that it is relevant to the initial decomposition. An abrupt change at 27 Gpa for the volume and internal geometrical parameters was observed. This is in good accord with the experimental observation that there is a phase transition at 27 GPa, which is clearly due to conformational change, not chemical reaction. The vibrational frequencies at ambient conditions agree well with experimental results, and the pressure/temperature-induced frequency shifts of these modes are discussed. Frequency discontinuity was also observed at pressure when the phase transition occurred. The Gruneisen parameter was obtained using the vibrational frequency.
部门归属	[lu, lai-yu; wei, dong-qing; wang, xi-jun] shanghai jiao tong univ, coll life sci & biotechnol, shanghai 200240, peoples r china. [lu, lai-yu] sichuan normal univ, coll phys & elect engn, chengdu 610066, peoples r china. [wei, dong-qing; zhang, qing-ming] beijing inst technol, state key lab explos sci & technol, beijing 00081, peoples r china. [chen, xiang-rong; ji, guang-fu; chang, jing] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 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;dqwei2000@gmail.com
关键词	-hmx Crystal Octahydro-1 Molecular Dynamics 3 High Pressure Compression 5 Phase 7-tetranitr Transition Vibrational Frequencies Beta-cyclotetramethylene Tetranitramine Molecular-dynamics Simulations Compass Force-field Vibrational-spectra Crystal Structure
URL	查看原文
WOS记录号	WOS:000271812500006
引用统计	被引频次：27[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/321006/32155
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 pressure-induced phase transition of the solid -HMX[J]. Molecular Physics,2009,107(22):2373-2385.
APA	L. Y. Lu.,D. Q. Wei.,X. R. Chen.,G. F. Ji.,X. J. Wang.,...&Z. Z. Gong.(2009).The pressure-induced phase transition of the solid -HMX.Molecular Physics,107(22),2373-2385.
MLA	L. Y. Lu,et al."The pressure-induced phase transition of the solid -HMX".Molecular Physics 107.22(2009):2373-2385.