First principle study of electronic structural and physical properties of CaO[sbnd]SiO2[sbnd]Al2O3 ternary slag system by using Ab Initio molecular and lattice dynamics

Abstract

In current first principle studies the electronic, structural and physical properties of CaOSiO2Al2O3 ternary slag system were calculated by ab initio molecular dynamics (AIMD) and ab initio lattice dynamics (AILD) simulations, based on density functional theory (DFT). The density of states (DOS) and electrons density difference (EDD) were evaluated to understand the bonding nature of slag network structure. Furthermore, the atomic and bond population analysis shows that the SiO bonds are stronger as compared to AlO and CaO bonds in molten slag. The radial distribution function (RDF) and mean square displacement (MSD) were obtained at 1773 K, which are used to calculate the diffusion coefficient and viscosity of ternary slag system. Moreover, the temperature dependence of diffusion coefficient and viscosity were investigated in the range of 1350–2100 K. The calculated results indicate that the diffusion coefficient decreases and viscosity increases at high temperature for CSA slag system.