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

Abstract

The quantitative distribution of different Qi species in binary calcium silicate glasses and their melts has been
investigated by in-situ high temperature Raman spectroscopy, 29Si 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 nonbridging
silicon-oxygen (Si-Onb) 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 Qi. Quantitative distributions of Qi in calcium silicate glasses and
melts are finally obtained which are in good agreement with the experimental results of 29Si MAS NMR.
Although the primary structure present in calcium silicate glasses and melts is the same, the relative distribution
of Qi is different. On the basis of the present work, it will be helpful to predict the physicochemical properties of
silicate slag.

Category

Academic article

Language

English

Author(s)

  • Jinjin Ma
  • Min Wang
  • Jinglin You
  • Kai Tang
  • Liming Lu
  • Songming Wan
  • Jian Wang
  • Xiaoye Gong
  • Yongchun Wang

Affiliation

  • SINTEF Industry / Metal Production and Processing
  • Shanghai University
  • Chinese Academy of Sciences
  • CSIRO - Commonwealth Scientific and Industrial Research Organisation

Year

2020

Published in

Journal of Non-Crystalline Solids

ISSN

0022-3093

Volume

546

Issue

120252

View this publication at Norwegian Research Information Repository