Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates

doi:10.1002/jrs.6173

	Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates
	Wang, Jian 2,4,5; Wang, Min 2,4,5; You, Jinglin 2,4,5; Lu, Liming 3; Wan, Songming 1; Wu, Yongquan 2,4,5; Zheng, Shaobo 2,4,5
刊名	JOURNAL OF RAMAN SPECTROSCOPY
	2021-06-13
关键词	bond length DFT fine structure melt tungstate
ISSN号	0377-0486
DOI	10.1002/jrs.6173
通讯作者	You, Jinglin(jlyou@staff.shu.edu.cn) ; Lu, Liming(liming.lu@csiro.au) ; Wan, Songming(smwan@aiofm.ac.cn)
英文摘要	Comparing with the crystalline tungstate compounds, little work has been carried out and reported on the relation among the microstructure, W-O bond lengths, and characteristic Raman-active vibration wavenumber of the molten tungstates, which allows us to diagnose and determine the structure of unknown clusters existing in and further predict the physicochemical properties of molten binary alkali tungstates. Raman spectra of an ensemble of eight model clusters were simulated in the present work by density functional theory (DFT) to establish the effect of the fine structures and W-O-nb (non-bridging oxygen) bond lengths of W-O complexes on the characteristic wavenumber of W-O-nb Raman-active vibration modes of the molten tungstates. Results show that the characteristic wavenumbers of the symmetric stretching vibration modes of W-O-nb bonds increase almost linearly with the decreasing bond length. The characteristic wavenumbers of W-O-nb symmetric stretching vibration modes generally follow [WO4](2-) > [WO5](4-) > [WO6](6-) present in the melt simultaneously. The characteristic wavenumbers were also found to increase with the number of bridging oxygen for the same W-O complex. In situ Raman spectra of molten A(2)W(n)O(3n + 1) (A = Li, Na, K; n = 1, 2, 3) were then measured in order to verify the correlation observed among the microstructure, W-O bond lengths, and characteristic Raman-active vibration mode wavenumbers. The correlation was successfully applied to deconvolute the in situ Raman spectrum of the molten Na2W3O10.
资助项目	National Natural Science Foundation of China[21773152] ; National Natural Science Foundation of China[22003039] ; Independent Research Project of State Key Laboratory of Advanced Special Steel and Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University[SKLASS 2019-Z015] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS2018-03] ; Special Fund Project of Shanghai Municipality for Science and Technology Development[YDZX20173100001316]
WOS关键词	IN-SITU ; MICROSTRUCTURE EVOLUTION ; MOLECULAR CALCULATIONS ; PHASE-TRANSFORMATIONS ; METAL MOLYBDATES ; BOND ORDERS ; TEMPERATURE ; CRYSTALLINE ; GROWTH ; SIMULATION
WOS研究方向	Spectroscopy
语种	英语
出版者	WILEY
WOS记录号	WOS:000661002600001
资助机构	National Natural Science Foundation of China ; Independent Research Project of State Key Laboratory of Advanced Special Steel and Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University ; Special Fund Project of Shanghai Municipality for Science and Technology Development
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/123747]
专题	中国科学院合肥物质科学研究院
通讯作者	You, Jinglin; Lu, Liming; Wan, Songming
作者单位	1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 3.CSIRO Mineral Resources, Queensland Ctr Adv Technol, Technol Court, Pullenvale, Qld 4069, Australia 4.Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China 5.Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200444, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jian,Wang, Min,You, Jinglin,et al. Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates[J]. JOURNAL OF RAMAN SPECTROSCOPY,2021.
APA	Wang, Jian.,Wang, Min.,You, Jinglin.,Lu, Liming.,Wan, Songming.,...&Zheng, Shaobo.(2021).Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates.JOURNAL OF RAMAN SPECTROSCOPY.
MLA	Wang, Jian,et al."Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates".JOURNAL OF RAMAN SPECTROSCOPY (2021).