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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, Jinjin1,2,3; Wang, Min1,2,3; You, Jinglin1,2,3; Tang, Kai4; Lu, Liming5; Wan, Songming6; Wang, Jian1,2,3; Gong, Xiaoye1,2,3; Wang, Yongchun1,2,3 | |
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 | |
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). |
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