Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation

doi:10.1016/j.jnoncrysol.2020.120252

HFCAS OpenIR

	Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation
	Ma, Jinjin 1,2,3; Wang, Min 1,2,3; You, Jinglin 1,2,3; Tang, Kai 4; Lu, Liming 5; Wan, Songming6 ; Wang, Jian 1,2,3; Gong, Xiaoye 1,2,3; Wang, Yongchun 1,2,3
	2020-10-15
发表期刊	JOURNAL OF NON-CRYSTALLINE SOLIDS
ISSN	0022-3093
通讯作者	You, Jinglin(jlyou@staff.shu.edu.cn)
摘要	The quantitative distribution of different Q(i) species in binary calcium silicate glasses and their melts has been investigated by in-situ high temperature Raman spectroscopy, Si-29 MAS NMR and quantum chemistry (QC) ab initio calculations. The structural units and several cluster structure models have been designed, optimized and calculated by ab initio calculations. The attribution of their vibrational modes, vibrational wavenumbers of non-bridging silicon-oxygen (Si-O-nb) and Raman scattering cross sections (SCS) have then been worked out and analyzed. The functional relationship between the SCS and stress index of silicon-oxygen tetrahedron (SIT) was established for the model clusters of delicate Q(i). Quantitative distributions of Q(i) in calcium silicate glasses and melts are finally obtained which are in good agreement with the experimental results of Si-29 MAS NMR. Although the primary structure present in calcium silicate glasses and melts is the same, the relative distribution of Q(i) is different. On the basis of the present work, it will be helpful to predict the physicochemical properties of silicate slag.
关键词	In-situ Raman spectroscopy Si-29 MAS NMR Ab initio calculation Quantitative analysis Microstructure
DOI	10.1016/j.jnoncrysol.2020.120252
关键词[WOS]	SODIUM-BORATE GLASSES ; SILICATE-GLASSES ; ALUMINOSILICATE GLASSES ; BULK COMPOSITION ; HIGH-RESOLUTION ; TEMPERATURE ; SPECTRA ; SLAG ; VISCOSITY ; CAO-SIO2
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[21773152] ; National 111 Project[D17002] ; Shanghai Committee of Science and Technology Fund[12520709200] ; China Postdoctoral Science Foundation[2019M661460] ; State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS2017-02] ; State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS2018-03] ; Independent Research and Development Project of State Key Laboratory of Advanced Special Steel[SKLASS 2016-Z01] ; Shanghai Municipality for Science and Technology Development[YDZX20173100001316] ; CSIRO Minerals Down Under Flagship of Australia
项目资助者	National Natural Science Foundation of China ; National 111 Project ; Shanghai Committee of Science and Technology Fund ; China Postdoctoral Science Foundation ; State Key Laboratory of Advanced Special Steel, Shanghai University ; Independent Research and Development Project of State Key Laboratory of Advanced Special Steel ; Shanghai Municipality for Science and Technology Development ; CSIRO Minerals Down Under Flagship of Australia
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics ; Materials Science, Multidisciplinary
WOS记录号	WOS:000567816900003
出版者	ELSEVIER
引用统计	被引频次：11[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/334002/104031
专题	中国科学院合肥物质科学研究院
通讯作者	You, Jinglin
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, Technol Court, Pullenvale, Qld 4069, Australia 6.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Ma, Jinjin,Wang, Min,You, Jinglin,et al. Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS,2020,546.
APA	Ma, Jinjin.,Wang, Min.,You, Jinglin.,Tang, Kai.,Lu, Liming.,...&Wang, Yongchun.(2020).Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation.JOURNAL OF NON-CRYSTALLINE SOLIDS,546.
MLA	Ma, Jinjin,et al."Quantitative studies on the structure of xCaO center dot(1-x)SiO2 glasses and melts by in-situ Raman spectroscopy, Si-29 MAS NMR and quantum chemistry ab initio calculation".JOURNAL OF NON-CRYSTALLINE SOLIDS 546(2020).