中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 地质与地球物理研究所
  3. 中国科学院地质与地球物理研究所
  4. 中国科学院地球与行星物理重点实验室
Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials

文献类型：期刊论文

作者Zhang, Zhigang5,6,7; Csanyi, Gabor4; Alfe, Dario1,2,3
刊名GEOCHIMICA ET COSMOCHIMICA ACTA
出版日期2020-12-15
卷号291页码:5-18
关键词Partition coefficient Sulfur Earth's core First principles Machine learning Light elements Density functional theory
ISSN号0016-7037
DOI10.1016/j.gca.2020.03.028
英文摘要Partition coefficients of light elements between the solid and liquid iron phases are crucial for uncovering the state and dynamics of the Earth's core. As one of the major light element candidates, sulfur has attracted extensive interests for measuring its partitioning and phase behaviors over the last several decades, but the relevant experimental data under Earth's core conditions are still scarce. In this study, using a toolkit consisting of electronic structure theory, high-accuracy machine learning potentials and rigorous free energy calculations, we establish an efficient and extendible framework for predicting complex phase behaviors of iron alloys under extreme conditions. As a first application of this framework, we predict the partition coefficients of sulfur over wide range of temperatures and pressures (from 4000 K, 150 GPa to 6000 K, 330 GPa), which are demonstrated to be in good agreement with previous experiments and ab initio simulations. After a continuous increase below similar to 250 GPa, the partition coefficient is found to be around 0.75 +/- 0.07 at higher pressures and are essentially temperature-independent. Given these predictions, the partitioning of sulfur is confirmed to be insufficient to account for the observed density jump across the Earth's inner core boundary and its roles on the geodynamics of the Earth's core should be minor. (C) 2020 Elsevier Ltd. All rights reserved.
WOS关键词INNER-CORE ; OUTER CORE ; MELTING EXPERIMENTS ; FE-FE3S SYSTEM ; FE-S ; TEMPERATURES ; CONVECTION ; DENSITY ; ALLOYS ; STRATIFICATION
资助项目Strategic Priority Research Program (B) of Chinese Academy of Sciences[XDB18000000] ; State Key Development Program of Basic Research of China[2014CB845905] ; State Key Laboratory of Lunar and Planetary Sciences
WOS研究方向Geochemistry & Geophysics
语种英语
WOS记录号WOS:000588151600002
出版者PERGAMON-ELSEVIER SCIENCE LTD
资助机构Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; Strategic Priority Research Program (B) of Chinese Academy of Sciences ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Development Program of Basic Research of China ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences ; State Key Laboratory of Lunar and Planetary Sciences
源URL[http://ir.iggcas.ac.cn/handle/132A11/98692]  
专题地质与地球物理研究所_中国科学院地球与行星物理重点实验室
通讯作者Zhang, Zhigang
作者单位1.Univ Napoli Federico II, Dipartimento Fis Ettore Pancini, Via Cinthia, I-80126 Naples, Italy
2.UCL, London Ctr Nanotechnol, Gower St, London WC1E 6BT, England
3.UCL, Dept Earth Sci, Gower St, London WC1E 6BT, England
4.Univ Cambridge, Dept Engn, Trumpington St, Cambridge CB2 1PZ, England
5.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
6.Macau Univ Sci & Technol, State Key Lab Lunar & Planetary Sci, Macau, Peoples R China
7.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Zhigang,Csanyi, Gabor,Alfe, Dario. Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials[J]. GEOCHIMICA ET COSMOCHIMICA ACTA,2020,291:5-18.
APA Zhang, Zhigang,Csanyi, Gabor,&Alfe, Dario.(2020).Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials.GEOCHIMICA ET COSMOCHIMICA ACTA,291,5-18.
MLA Zhang, Zhigang,et al."Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials".GEOCHIMICA ET COSMOCHIMICA ACTA 291(2020):5-18.

入库方式： OAI收割

来源：地质与地球物理研究所

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。