Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | H. L. Cui ; G. F. Ji ; X. R. Chen ; Q. M. Zhang ; D. Q. Wei ; F. Zhao |
| 刊名 | Journal of Chemical and Engineering Data
 |
| 出版日期 | 2010 |
| 卷号 | 55期号:9页码:3121-3129 |
| 关键词 | polymer-bonded explosives 1 equation-of-state 3 ab-initio 5 beta-hmx 7-tetranitro-1 3 5 elastic properties 7-tetraazacyclooctane hmx solid hmx pressure temperature compression |
| ISSN号 | 0021-9568 |
| 中文摘要 | The phase transitions and mechanical properties of the energetic material octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in three pure polymorphs crystals, alpha-, beta-, and delta-phases, have been studied theoretically. isothermal isobaric molecular dynamics (MD) simulations were performed in the temperature range of (5 to 555) K at 0 GPa and the pressure range of (0 to 40) GPa at 298 K. The lattice parameters and volumes show nonlinear dependence on the temperature and pressure. In the high-temperature regime, there exist two phase transitions, that is, from beta- to alpha-HMX at 360 K and from alpha- to delta-HMX at 440 K. Under high pressure, the beta-HMX transition to delta-HMX is shown at 27 GPa and 298 K. Within the range of temperature and pressure studies, it can be deduced that the beta-HMX at lower temperatures and higher pressures, the alpha-HMX at higher pressures, and the delta-HMX at lower temperatures have better malleability. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31051]  |
| 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. Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation[J]. Journal of Chemical and Engineering Data,2010,55(9):3121-3129. |
| APA | H. L. Cui,G. F. Ji,X. R. Chen,Q. M. Zhang,D. Q. Wei,&F. Zhao.(2010).Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation.Journal of Chemical and Engineering Data,55(9),3121-3129. |
| MLA | H. L. Cui,et al."Phase Transitions and Mechanical Properties of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in Different Crystal Phases by Molecular Dynamics Simulation".Journal of Chemical and Engineering Data 55.9(2010):3121-3129. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。