Room temperature Raman spectroscopy and Si-29 MAS NMR combined with high temperature Raman spectroscopy and DFT calculation of xMgO-(1-x) CaO-SiO2 glasses and melts

doi:10.1016/j.ceramint.2021.11.029

HFCAS OpenIR

	Room temperature Raman spectroscopy and Si-29 MAS NMR combined with high temperature Raman spectroscopy and DFT calculation of xMgO-(1-x) CaO-SiO2 glasses and melts
	Gong, Xiaoye 1,2,3; Wang, Jian 1,2,3; You, Jinglin 1,2,3; Wang, Min 1,2,3; Tang, Xiaohui 1,2,3; Zhang, Fu1,2,3 ; Tang, Kai 4; Lu, Liming 5; Wan, Songming6 ; Zhang, Qingli6
	2022-02-15
发表期刊	CERAMICS INTERNATIONAL
ISSN	0272-8842
通讯作者	You, Jinglin(jlyou@staff.shu.edu.cn) ; Wang, Min(wang_min@shu.edu.cn) ; Tang, Kai(kai.tang@sintef.no)
摘要	In order to study the effect of MgO on the microstructure and macroscopic thermos-physical properties of calcium silicate melt, quantitative analysis of the various silicon-oxygen Qi species in magnesium-calcium silicate glasses and melts at a constant alkalinity has been performed by in-situ high temperature Raman spectroscopy, 29Si MAS NMR and DFT (Density Functional Theory) calculation. Several cluster models, probably existed in magnesium-calcium silicate glasses and melts, modified by Ca2+ or Mg2+ have been designed, their Raman vibrational modes and scattering activities were thus simulated and calculated. A function correlating the wavenumbers of Si-Onb (non-bridge oxygen) of various SiOTs (silicon-oxygen tetrahedrons) with their RSCS (Raman scattering cross sections) was constructed and used to calibrate the experimental Raman spectra. The abundance of each primary Qi species of various magnesium-calcium silicate glasses can be composed by all the deconvoluted hyperfine peaks within the same Qi species. The quantitative description for glasses was proven to be consistent with the result from 29Si MAS NMR. Thus, Qi species distributions for melts were also quantitatively derived. It demonstrated that the abundances of Q1 and Q3 species increased while Q2 species decreased with the increasing replacing amount of MgO. The relationship between the viscosity and Qi species distributions as well as different cations has been investigated and correlated. Q3 species was predominantly responsible for the contribution of viscosity of melt.
关键词	In-situ Raman spectroscopy 29 Si MAS NMR DFT calculation Quantitative analysis
DOI	10.1016/j.ceramint.2021.11.029
关键词[WOS]	ALKALI-SILICATE-GLASSES ; VISCOSITY ; SLAG ; SPECTRA ; MGO ; POLYMERIZATION ; EVOLUTION ; CERAMICS ; DENSITY ; RATIO
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[21773152] ; National Natural Science Foundation of China[22003039] ; National 111 project (Programme of Introducing Talents of Discipline to Universities)[D17002] ; Shanghai Committee of Science and Technology Fund, China[12520709200] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2020-06] ; Special Fund Project of Shanghai Municipality for Science and Technology Development[YDZX20173100001316]
项目资助者	National Natural Science Foundation of China ; National 111 project (Programme of Introducing Talents of Discipline to Universities) ; Shanghai Committee of Science and Technology Fund, China ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China ; Special Fund Project of Shanghai Municipality for Science and Technology Development
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:000743463100001
出版者	ELSEVIER SCI LTD
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/127881
专题	中国科学院合肥物质科学研究院
通讯作者	You, Jinglin; Wang, Min; Tang, Kai
作者单位	1.Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China 2.Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200444, Peoples R China 3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 4.SINTEF Ind, N-7094 Trondheim, Norway 5.CSIRO Mineral Resources, Queensland Ctr Adv Technol, Technol Court, Pullenvale, Qld 4069, Australia 6.Chinese Acad Sci, Anhui Inst Opt & Hyperfine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Gong, Xiaoye,Wang, Jian,You, Jinglin,et al. Room temperature Raman spectroscopy and Si-29 MAS NMR combined with high temperature Raman spectroscopy and DFT calculation of xMgO-(1-x) CaO-SiO2 glasses and melts[J]. CERAMICS INTERNATIONAL,2022,48.
APA	Gong, Xiaoye.,Wang, Jian.,You, Jinglin.,Wang, Min.,Tang, Xiaohui.,...&Zhang, Qingli.(2022).Room temperature Raman spectroscopy and Si-29 MAS NMR combined with high temperature Raman spectroscopy and DFT calculation of xMgO-(1-x) CaO-SiO2 glasses and melts.CERAMICS INTERNATIONAL,48.
MLA	Gong, Xiaoye,et al."Room temperature Raman spectroscopy and Si-29 MAS NMR combined with high temperature Raman spectroscopy and DFT calculation of xMgO-(1-x) CaO-SiO2 glasses and melts".CERAMICS INTERNATIONAL 48(2022).