Pressure dependence of self-diffusion in NaAlSi3O8 melt; A molecular dynamics study.
文献类型：期刊论文
| 作者 | Zhao, YJ; Zhang, YG; Guo, GJ; Refson, K |
| 刊名 | ACTA PETROLOGICA SINICA
 |
| 出版日期 | 2004-11-01 |
| 卷号 | 20期号:6页码:1461-1468 |
| 关键词 | Naalsi3o8 Melt Molecular Dynamics Self-diffusion Pressure |
| ISSN号 | 1000-0569 |
| 文献子类 | Article |
| 英文摘要 | Molecular dynamics simulations were used to study the pressure dependence of structure and self-diffusion in NaAlSi3O8 melt from 50 MPa to 19862 MPa at 2001.5 K. Four-coordinated Al and Si transform to five and six-coordinated complex with the increase of pressure. The content of ([5]) Al reaches maximum at about 15 GPa whereas the maximum of ([5]) Si doesn't appear up to 20 GPa. There is a remarkable difference between the self-diffusions coefficients of network-modifying and network-forming ions. In contrast to self-diffusion coefficient of Na, which decreases monotonously with the increment of pressure, the self-diffusion coefficients of Si, Al and O all initially increase, then decrease with the increase of pressure. In our simulation, peak in self-diffusions of network formers occurs around 8 similar to 10 GPa, which differs from the pressure at which ([5]) Al and ([5]) Si reach their maximum content. Furthermore, it's found that the self-diffusions of all ions are negatively and linearly correlated with the lifetimes of the bonds between ions and oxygen. |
| WOS关键词 | LIQUID WATER ; COMPUTER-SIMULATION ; 1 ATM ; VISCOSITY ; ALBITE ; SYSTEM ; CAAL2SI2O8 ; TRANSPORT ; ANOMALIES ; SILICON |
| WOS研究方向 | Geology |
| 语种 | 英语 |
| WOS记录号 | WOS:000226179100016 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/64429]  |
| 专题 | 中国科学院地质与地球物理研究所 |
| 通讯作者 | Zhao, YJ |
| 作者单位 | 1.Chinese Acad Sci, Inst Geol & Geophys, Beijing 100029, Peoples R China 2.Lib Chinese Acad Sci, Beijing 100080, Peoples R China 3.Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England |
| 推荐引用方式 GB/T 7714 | Zhao, YJ,Zhang, YG,Guo, GJ,et al. Pressure dependence of self-diffusion in NaAlSi3O8 melt; A molecular dynamics study.[J]. ACTA PETROLOGICA SINICA,2004,20(6):1461-1468. |
| APA | Zhao, YJ,Zhang, YG,Guo, GJ,&Refson, K.(2004).Pressure dependence of self-diffusion in NaAlSi3O8 melt; A molecular dynamics study..ACTA PETROLOGICA SINICA,20(6),1461-1468. |
| MLA | Zhao, YJ,et al."Pressure dependence of self-diffusion in NaAlSi3O8 melt; A molecular dynamics study.".ACTA PETROLOGICA SINICA 20.6(2004):1461-1468. |
入库方式： OAI收割
来源：地质与地球物理研究所
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