Molecular Dynamics Simulation of the Structure and Properties of CaO-SiO{sub 2}-CaF{sub 2} Slag Systems
- Chongqing University, College of Materials Science and Engineering (China)
- Chongqing University, College of Materials Science and Engineering, and Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and Advanced Materials (China)
As a fundamental slag system in metallurgical processes, the CaO-SiO{sub 2}-CaF{sub 2} system, its properties, and related microstructures are of critical importance. The effect of the binary basicity and addition of CaF{sub 2} on the structure and viscosity of CaO-SiO{sub 2}-CaF{sub 2} slag were investigated using molecular dynamics simulations and Fourier transform infrared spectrometry. The average bond lengths of Si-O, Ca-O, and O-O were 1.61, 2.31, and 2.61 Å, respectively, and the coordinate number of Si remained constant. O-Si-O maintained an angle of 109.2, which was considered to be unaffected by the basicity changes. With increasing basicity, the network connectivity degrees Q{sup 3} and Q{sup 4} decreased, and the microstructure of the melt was significantly simpler. The effect of CaF{sub 2} on the depolymerization of the network structure was not obvious, and CaF{sub 2} acted mainly as a diluent. The calculations showed that the viscosity decreased upon setting up a ratio of nonbridging oxygen over tetrahedrally coordinated atoms (NBO/T). A good linear relationship was confirmed between the viscosity of the molten slag and the NBO/T.
- OSTI ID:
- 22933705
- Journal Information:
- Metallurgical and Materials Transactions. B, Process Metallurgy and Materials Processing Science, Journal Name: Metallurgical and Materials Transactions. B, Process Metallurgy and Materials Processing Science Journal Issue: 3 Vol. 50; ISSN 1073-5615; ISSN MTBSEO
- Country of Publication:
- United States
- Language:
- English
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