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  2. 合肥物质科学研究院
  3. 中国科学院合肥物质科学研究院
  4. 中科院安徽光学精密机械研究所
Micro-structure studies of the molten binary K3AlF6-Al2O3 system by in situ high temperature Raman spectroscopy and theoretical simulation

文献类型：期刊论文

作者Ma, Nan3,4; You, Jinglin3,4; Lu, Liming1; Wang, Jian3,4; Wang, Min3,4; Wan, Songming2
刊名INORGANIC CHEMISTRY FRONTIERS
出版日期2018-08-01
卷号5期号:8页码:1861-1868
ISSN号2052-1553
DOI10.1039/c8qi00226f
通讯作者You, Jinglin(jlyou@staff.shu.edu.cn)
英文摘要In order to assist in predicting the properties of molten cryolite-alumina electrolytes widely used in the Hall-Heroult process, the micro-structure of the molten binary system was investigated by in situ high temperature Raman spectroscopy from room temperature to 1273 K under an argon atmosphere. The symmetric stretching vibrational wavenumbers of possible clusters in the molten system were further calculated through quantum chemistry ab initio simulations and compared with the experimental Raman spectra of the molten system. The molten K3AlF6-Al2O3 system was found to consist of [AlF5](2-), [AlF6](3-), [Al2OF6](2-) and [Al2O2F4](2-) clusters. With the increasing addition of Al2O3 to molten K3AlF6, the structure of six-coordinated Al atoms connected by terminal fluorine is partly believed to evolve into a structure of two four-coordinated Al atoms connected by single-bridging oxygen. The mole percentage of the species in the melt was also calculated from the experimental Raman spectra. As the Al2O3 content increased from 0 to 8.0 wt%, the content of [Al2OF6](2-) in the melt was found to increase swiftly from 0 to 33.0 mol%, while the [Al2O2F4](2-) content decreased after reaching a maximum of 1.5 mol%.
WOS关键词DENSITY-FUNCTIONAL THEORY ; EFFECTIVE CORE POTENTIALS ; MOLECULAR CALCULATIONS ; ALUMINUM FLUORIDE ; MELT STRUCTURE ; HARTREE-FOCK ; SPECTRA ; MIXTURES ; CRYOLITE ; CRYSTAL
资助项目National Natural Science Foundation of China[50932005] ; National Natural Science Foundation of China[21773152] ; Shanghai Committee of Science and Technology Fund, China[12520709200] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2015-01] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2017-02] ; Independent Research and Development Project of State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS 2016-Z01] ; Program of Introducing Talents of Discipline to Universities - 111 Project ; Special Fund Project of Shanghai Municipality for Science and Technology Development[YDZX20173100001316]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000442606200013
出版者ROYAL SOC CHEMISTRY
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; Shanghai Committee of Science and Technology Fund, China ; 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源URL[http://ir.hfcas.ac.cn:8080/handle/334002/38552]  
专题合肥物质科学研究院_中科院安徽光学精密机械研究所
通讯作者You, Jinglin
作者单位1.CSIRO Mineral Resources, Technol Court, Pullenvale, Qld 4069, Australia
2.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China
3.Shanghai Univ, Sch Mat Sci & Engn, State Key Lab Adv Special Steel, Shanghai 200072, Peoples R China
4.Shanghai Univ, Sch Mat Sci & Engn, Shanghai Key Lab Adv Ferromet, Shanghai 200072, Peoples R China
推荐引用方式
GB/T 7714		 Ma, Nan,You, Jinglin,Lu, Liming,et al. Micro-structure studies of the molten binary K3AlF6-Al2O3 system by in situ high temperature Raman spectroscopy and theoretical simulation[J]. INORGANIC CHEMISTRY FRONTIERS,2018,5(8):1861-1868.
APA Ma, Nan,You, Jinglin,Lu, Liming,Wang, Jian,Wang, Min,&Wan, Songming.(2018).Micro-structure studies of the molten binary K3AlF6-Al2O3 system by in situ high temperature Raman spectroscopy and theoretical simulation.INORGANIC CHEMISTRY FRONTIERS,5(8),1861-1868.
MLA Ma, Nan,et al."Micro-structure studies of the molten binary K3AlF6-Al2O3 system by in situ high temperature Raman spectroscopy and theoretical simulation".INORGANIC CHEMISTRY FRONTIERS 5.8(2018):1861-1868.

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