Transition of Blast Furnace Slag from Silicate-Based to Aluminate-Based: Structure Evolution by Molecular Dynamics Simul
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AS a result of the consumption and huge global demand for high quality, and the rising cost of raw materials for iron making, steel producers have increased their utilization of low-cost, low-grade raw materials, and blast furnace (BF) operations will be required to use ores that are high in Al2O3. The usage of high Al2O3 ore will result in the transition of the slag system from silicate-based to aluminate-based. The previous work investigated the viscous behavior of the CaO-SiO2-MgO-Al2O3-TiO2 slag system,[1] while obtaining the structural information of the molten slag is important to get deep understanding of its thermo-physical properties. Molecular dynamics (MD), which is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation, can provide detailed information on the connection patterns of various atoms in the molten slag and melt from an atomistic point of view. MD simulation has been extensively applied to study the structure DONG LIANG, Senior Engineer of Laiwu Branch Company Technical Center, is with the Shandong Iron & Steel Group Co. Ltd, Laiwu, China. ZHIMING YAN, Ph.D. Student, XUEWEI LV and CHENGUANG BAI, Professors, and JIE ZHANG, Master Student, are with the School of Materials Science and Engineering, Chongqing University, Chongqing, China. Contact e-mail: [email protected] Manuscript submitted April 5, 2016. Article published online November 28, 2016. METALLURGICAL AND MATERIALS TRANSACTIONS B
of vitreous and molten silicate because of its importance in industrial applications.[2–4] Similarly, structural studies have been conducted on silicate melts composed of CaO-SiO2, CaO-SiO2-Al2O3, CaO-SiO2-TiO2, and CaO-SiO2-MgO-Al2O3.[3,5,6] Shimoda[7] investigated the chemical structure and dynamic properties of a BF slag with a CaO-SiO2-MgO-Al2O3 system at the quenched and molten states. Their results suggested that the slag has a depolymerized network of SiO4 and AlO4 tetrahedrons with interstitial cations, Ca2+ and Mg2+. These conclusions have been proven by several computational methods, such as MD, for binary, ternary, and quaternary slag systems.[8,9] Various spectroscopic methods, such as X-ray diffraction (XRD), Raman spectroscopy, Fourier-transform infrared spectroscopy (FT-IR), and nuclear magnetic resonance (NMR) spectroscopy, have been developed to determine the structure of slags and to identify their distinctive ionic structural units. Raman spectroscopy was originally used to probe the local anionic structure of silicates and provide a quantitative measurement of the various chemical species involved in the silicate network structure.[10,11] We previously reported the viscosity and melting properties of the CaO-SiO2-MgO-Al2O3-TiO2 slag system.[1] In the present work, the structural information of the slag was investigated by Raman spectroscopy, and the results were also compared with the computational results of MD simulation.
VOLUME 48B, FEBRUARY 2017—573
II.
SIMULATION AND EXPERIMENTAL
A. Methodology of MD Simulation The simulation wa
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