A Comprehensive Investigation on the Microstructure and Thermal Conductivity of CaO-Al2O3 Based Mold Slags: Equilibrium Molecular Dynamics Simulations

The microstructure and thermal conductivity of the CaO-Al 2 O 3 -based (CA-based) mold slags are crucial for casting high aluminum steel. Herein, the microstructure and thermal conductivity of the CA-based mold slags were systematically investigated by using molecular dynamics (MD). Moreover, the effects of the CaO/Al 2 O 3 mole ( C / A ) ratio and CaO/SiO 2 mole ( C / S ) ratio on the microstructure and thermal conductivity of CA-based mold slags were studied. The results showed that the Al-O structure plays a skeleton role in the CA-based mold slags. The thermal conductivity of molten CA-based mold slags increases first and then decreases with increasing C / A ratio. The thermal conductivity of molten CaO-Al 2 O 3 -SiO 2 -MgO-Na 2 O (CASMN) slag is affected by the combination of short- and medium-range order structures.