Molecular Dynamics Study of Structural Properties of Refining Slag with Various CaO/Al2O3 Ratios

Abstract

SiO2-Al2O3-CaO-MgO is the main type of refining slag in a ladle furnace. Here the effects of the CaO/Al2O3 mass ratio on the structural properties of the refining slag system are studied by molecular dynamics simulations. The pair distribution function, coordination number, micro-structure unit and diffusion capacity were analyzed. An increase in the CaO/Al2O3 ratio did not change the bond lengths of these units. However, an increase of the CaO/Al2O3 ratio caused more charge compensators to be introduced into the refining slag system, which led to conversion of free oxygen and non-bridging oxygen to tricluster oxygen and bridging oxygen in the system. Moreover, this augmented the content of relatively stable 4- and 5-coordinate Al. As the micro-structure of the system became more complex, the overall diffusion capacity of the refining slag became poorer. In the micro-structure, the diffusion capabilities of different atoms decreased in the following order: Mg > Ca > O > Al > Si.