Determination of Effect of Li2O on the Structure of CaO-Al2O3-Based Slag by Molecular Dynamics Simulation and Raman Spectrum
In this study, the structural properties of the CaO-Al2O3-Li2O-based slag with varying Li2O content have been investigated via molecular dynamics simulation and Raman. The results showed the average bond lengths of Al-O remained at 1.75 Å. The addition of Li2O contributed to the decrease in the bridging oxygen proportion and the network connectivity (Qn) degree, Meanwhile, the five-fold coordinated Al was decreased when mass fraction of Li2O was increased. The results of the Raman spectrum analysis show that the proportion of the complex structural unit Q4 decreases with the increase of the Li2O content, the decrease of the degree of polymerization of the slag network (DOP) indicates that the melt structure becomes simple and consistent with the results obtained by the molecular dynamics simulation.
KeywordsMolecular dynamics Microstructure Raman spectroscopy DOP
The authors deeply appreciate the funding support from the National Natural Science Foundation of China (project no. 51874057) and the Key projects of national natural science foundation of China (project no. U1660204).
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