The first principle studies of the structural and vibrational properties of solid -HMX under compression
文献类型：期刊论文
| 作者 | L. Y. Lu ; D. Q. Wei ; X. R. Chen ; D. Lian ; G. F. Ji ; Q. M. Zhang ; Z. Z. Gong |
| 刊名 | Molecular Physics
 |
| 出版日期 | 2008 |
| 卷号 | 106期号:21-23页码:2569-2580 |
| 关键词 | -HMX crystal 1 first principles calculations 3 structure and vibrational 5 frequencies under compression 7-tetranitro-1 beta-cyclotetramethylene tetranitramine 3 generalized gradient 5 approximation 7-te molecular-dynamics simulations electronic-structure |
| ISSN号 | 0026-8976 |
| 中文摘要 | The structural, vibrational and electronic properties of -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (-HMX) crystal under high pressure up to 40 GPa have been studied using density functional theory (DFT). The pressure dependences on the cell volume, lattice constants, and molecular geometry of solid -HMX are presented and discussed. It is found that the N-N bonds are significantly reduced under compression, which may be of importance for initial decomposition. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the -HMX crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32995]  |
| 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 first principle studies of the structural and vibrational properties of solid -HMX under compression[J]. Molecular Physics,2008,106(21-23):2569-2580. |
| APA | L. Y. Lu.,D. Q. Wei.,X. R. Chen.,D. Lian.,G. F. Ji.,...&Z. Z. Gong.(2008).The first principle studies of the structural and vibrational properties of solid -HMX under compression.Molecular Physics,106(21-23),2569-2580. |
| MLA | L. Y. Lu,et al."The first principle studies of the structural and vibrational properties of solid -HMX under compression".Molecular Physics 106.21-23(2008):2569-2580. |
入库方式： OAI收割
来源：金属研究所
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