The microstructure and thermal conductivity of the CaO-Al₂O₃-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/Al₂O₃ mole (C/A) ratio and CaO/SiO₂ 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-Al₂O₃-SiO₂-MgO-Na₂O (CASMN) slag is affected by the combination of short- and medium-range order structures.

CaO-Al ₂ O ₃基（CA基）铸型渣的微观结构和导热性对于铸造高铝钢至关重要。在此，利用分子动力学（MD）系统地研究了CA基铸渣的微观结构和导热性。此外，CaO / Al ₂ O ₃摩尔比（C / A）和CaO / SiO ₂摩尔比（C / S）的影响研究了CA基铸渣的微观结构和热导率。结果表明，Al-O结构在基于CA的铸渣中起骨架作用。熔融的基于CA的铸渣的热导率随C / A比的增加先增加，然后降低。熔融CaO-Al ₂ O ₃ -SiO ₂ -MgO-Na ₂ O（CASMN）炉渣的热导率受短程和中程有序结构的组合影响。