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
刊名	Molecular Physics
	2009
卷号	107 期号:22 页码:2373-2385
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
ISSN号	0026-8976
中文摘要	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.
原文出处	://WOS:000271812500006
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32155]
专题	金属研究所_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.