Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations
文献类型：期刊论文
| 作者 | L. Y. Lu ; X. L. Zhou ; X. R. Chen |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2012 |
| 卷号 | 407期号:19页码:3996-4000 |
| 关键词 | Molecular dynamics High pressure High explosives Vibrational properties neutron-diffraction force-field x-ray raman refinement crystals compass spectra nitrate wave |
| ISSN号 | 0921-4526 |
| 中文摘要 | The molecular dynamics simulations (MD) are used to calculate the structural, vibrational and thermodynamic properties of pentaerythritol (PE) crystal up to 4 GPa. The pressure effect for the cell volume, lattice constants, and molecular geometry of solid PE are presented and discussed. It is observed that the C-C bonds has maximum variation, followed by C-H and C-O bonds, which means decomposition of the initial explosion may begin with the C-C bonds. The vibrational frequencies at ambient conditions slightly more than experimental results, and the pressure-induced frequency shifts of these modes are discussed. (C) 2012 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60138]  |
| 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,X. L. Zhou,X. R. Chen. Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations[J]. Physica B-Condensed Matter,2012,407(19):3996-4000. |
| APA | L. Y. Lu,X. L. Zhou,&X. R. Chen.(2012).Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations.Physica B-Condensed Matter,407(19),3996-4000. |
| MLA | L. Y. Lu,et al."Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations".Physica B-Condensed Matter 407.19(2012):3996-4000. |
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。