First-Principles Study of High-Pressure Behavior of Solid beta-HMX

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	First-Principles Study of High-Pressure Behavior of Solid beta-HMX
	H. L. Cui; G. F. Ji; X. R. Chen; W. H. Zhu; F. Zhao; Y. Wen; D. Q. Wei
	2010
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	114 期号:2 页码:1082-1092
摘要	A first-principles plane-wave method with an ultrasoft pseudopotential scheme in the framework of the generalized gradient approximation (GGA) was used to calculate the lattice parameters, bulk modulus and its pressure derivative, energy band structures, density of states, phonon density of states, thermodynamic properties, and absorption spectra of solid beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX). The current Study is focused on the thermodynamics and electronic properties that were not reported previously. The bulk modulus and its pressure derivative are also consistent with experimental data and other theoretical results. From the results for the band gaps and density of states, it was found that beta-HMX has the tendency to become a semiconductor with increasing pressure. As the temperature increases, the heat capacity, enthalpy, product of temperature and entropy, and Debye temperature all increase, whereas the free energy decreases. The optical absorption coefficients shift to higher frequencies/energics with increasing pressure. The present Study leads to a better understanding of how energetic materials respond to compression.
部门归属	[cui, hong-ling; ji, guang-fu; zhao, feng; wen, ya] chinese acad engn sci, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china. [cui, hong-ling; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [zhu, wei-hua] nanjing univ sci & technol, dept chem, nanjing 210094, peoples r china. [zhu, wei-hua] nanjing univ sci & technol, inst computat mol & mat sci, nanjing 210094, peoples r china. [wei, dong-qing] beijing inst technol, state key lab explos sci & technol, beijing 00081, peoples r china.;ji, gf (reprint author), chinese acad engn sci, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china;cyfjkf@caep.ac.cn
关键词	Equation-of-state Octahydro-1 Total-energy Calculations 3 Electronic-structure 5 Molecular-dynamics 7-tetranitro-1 Ab-initio 3 5 7-tetrazocine Hmx Hydrostatic Compression Crystal Structure Phase-transition Delta-phase
URL	查看原文
WOS记录号	WOS:000273400600049
引用统计	被引频次：55[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/321006/31052
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. First-Principles Study of High-Pressure Behavior of Solid beta-HMX[J]. Journal of Physical Chemistry A,2010,114(2):1082-1092.
APA	H. L. Cui.,G. F. Ji.,X. R. Chen.,W. H. Zhu.,F. Zhao.,...&D. Q. Wei.(2010).First-Principles Study of High-Pressure Behavior of Solid beta-HMX.Journal of Physical Chemistry A,114(2),1082-1092.
MLA	H. L. Cui,et al."First-Principles Study of High-Pressure Behavior of Solid beta-HMX".Journal of Physical Chemistry A 114.2(2010):1082-1092.