First-Principles Study of High-Pressure Behavior of Solid beta-HMX
文献类型：期刊论文
| 作者 | H. L. Cui ; G. F. Ji ; X. R. Chen ; W. H. Zhu ; F. Zhao ; Y. Wen ; D. Q. Wei |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2010 |
| 卷号 | 114期号:2页码:1082-1092 |
| 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 |
| ISSN号 | 1089-5639 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31052]  |
| 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 | 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. |
入库方式： OAI收割
来源：金属研究所
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