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DOI | 10.1002/2017GL072926 |
Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure | |
Posner, Esther S.1; Steinle-Neumann, Gerd1; Vlcek, Vojtech1,2,3; Rubie, David C.1 | |
2017-04-28 | |
发表期刊 | GEOPHYSICAL RESEARCH LETTERS
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ISSN | 0094-8276 |
EISSN | 1944-8007 |
出版年 | 2017 |
卷号 | 44期号:8 |
文章类型 | Article |
语种 | 英语 |
国家 | Germany; Israel; USA |
英文摘要 | We report structural properties and diffusivity of liquid Fe0.96O0.04 over a density range of 5.421-11.620 g cm(-3), corresponding to pressures of 0-330 GPa and 2200-5500 K, using first-principles molecular dynamics. We predict a change in compression mechanism near 8 g cm(-3). At lower density, Fe and O coordinations increase from similar to 10 to similar to 13 and similar to 3 to similar to 6, respectively, the average Fe-O distance increases from similar to 1.81 similar to to similar to 1.88 angstrom, and the Fe-Fe distance remains essentially constant. Calculated oxygen diffusivities, DO, remain constant over the corresponding pressure range, consistent with experiments. For larger densities, interatomic distances and diffusion rates for both species decrease monotonically. Oxygen coordination reaches a maximum of similar to 8.5 at similar to 9.4 g cm(-3), indicating a local B2 packing for Fe around O under conditions of the Earth's core. The pressure-induced structural evolution provides an explanation for a previously reported change in pressure dependence of oxygen solubility in liquid iron. |
领域 | 气候变化 |
收录类别 | SCI-E |
WOS记录号 | WOS:000401847500012 |
WOS关键词 | EARTHS OUTER CORE ; X-RAY-DIFFRACTION ; CAMGSI2O6 LIQUID ; SILICATE MELTS ; 13 GPA ; VISCOSITY ; FE ; TEMPERATURES ; TRANSITION ; ACCRETION |
WOS类目 | Geosciences, Multidisciplinary |
WOS研究方向 | Geology |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/25800 |
专题 | 气候变化 |
作者单位 | 1.Univ Bayreuth, Bayer Geoinst, Bayreuth, Germany; 2.Hebrew Univ Jerusalem, Inst Chem, Fritz Haber Ctr Mol Dynam, Jerusalem, Israel; 3.Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90024 USA |
推荐引用方式 GB/T 7714 | Posner, Esther S.,Steinle-Neumann, Gerd,Vlcek, Vojtech,et al. Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure[J]. GEOPHYSICAL RESEARCH LETTERS,2017,44(8). |
APA | Posner, Esther S.,Steinle-Neumann, Gerd,Vlcek, Vojtech,&Rubie, David C..(2017).Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure.GEOPHYSICAL RESEARCH LETTERS,44(8). |
MLA | Posner, Esther S.,et al."Structural changes and anomalous self-diffusion of oxygen in liquid iron at high pressure".GEOPHYSICAL RESEARCH LETTERS 44.8(2017). |
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