Detailed Structure Elucidation of the Blast Furnace Slag by Molecular Dynamics Simulation

Abstract

The chemical structure of an amorphous slag with blast furnace composition was investigated by means of molecular dynamics simulation. Our calculation suggested that the slag had a depolymerized network of SiO4 and AlO4 tetrahedra with interstitial cations, Ca²⁺ and Mg²⁺. The structural properties such as average coordination number obtained at 300 K were in good agreement with a recent NMR study, supporting the feasibility of the structure prediction by such simulation technique. At 1 873 K, the coordination numbers of the ions almost remained unchanged, while the intertetrahedral angles were found to be narrower, and the Qⁿ distribution of AlO₄ tetrahedra was slightly modified. The small amount but significant incorporation of MgO and Al₂O₃ influences the network connectivity, which should affect macroscopic properties such as viscosity.