Molecular dynamics simulations of silicate slags and slag–solid interfaces

Molecular dynamics (MD) simulations of silicate melts and melt–solid interfaces were carried out by using ionic force field in the form of the Born–Mayer–Huggins (BMH) pair potential. The study includes structural properties of the binary CaO–SiO2 and ternary CaO–Al2O3–SiO2 melts, with particular focus on the structural role played by Al2O3 in the silicate melts. Structural properties such as the fractions of different types of oxygen atoms have been obtained. It was found that as Al2O3 gradually replaces CaO in a silicate, an increasing amount of `triclustersʹ (three-coordinated oxygen) forms in the melts. In the slag/MgO interface simulation, interfacial energy and distribution of elements at the interface were calculated. Magnesium atoms were found to be enriched at the interface. Information obtained from the simulations provides an insight and an improved understanding of the relationship between structure and properties of the silicate melts as well as the melt–solid interfaces.