Molecular dynamics study of the structural properties of calcium aluminosilicate slags with varying Al 2O 3/SiO 2 ratios

Kai Zheng, Zuotai Zhang, Feihua Yang, Seetharaman Sridhar

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

Molecular dynamics simulation was explored to investigate the change of structure of calcium aluminosilicate slags with varying Al 2O 3/SiO 2 ratios at a fixed CaO content. In practice the results of the study are relevant to the significant changes in slag structure caused by the changes in chemical composition during continuous casting of steels containing high amounts of dissolved aluminum. It was found that Q 4 tetrahedral species (tetrahedron with four bridging oxygens) increase while NBOs (non-bridging oxygen) decreases with increasing Al 2O 3/SiO 2 mole ratio, suggesting that a more polymerized network was formed. The concentration of oxygen tricluster increased dramatically up to 24% with increasing Al 2O 3/SiO 2 mole ratio, and the coordination number for Al (CN Al-O) was also observed to increase from 4.02 for sample CAS1 to 4.11 for sample CAS11, suggesting that high coordination number of Al presents in the slag melt with the substitution of [AlO 4] for [SiO 4]. NBOs prefer to be coordinated with Si and Al tends to be localized in more polymerized environment as network intermediate phases. The degree of Al avoidance was calculated and the Al avoidance principle is applicable in the SiO 2 rich regions.

Original languageEnglish (US)
Pages (from-to)342-349
Number of pages8
JournalISIJ International
Volume52
Issue number3
DOIs
StatePublished - 2012
Externally publishedYes

Keywords

  • Al O /SiO ratio
  • Calcium aluminosilicate slag
  • Molecular dynamics
  • Slag structure

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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