Abstract
CaO-Al2O3-based mold flux has been a good candidate for high aluminum steel casting. However, the high melting temperature, great viscosity and complexed crystallization of CaO-Al2O3 slags had affected the controlling of heat transfer and lubrication between mold flux and steel. B2O3 as a good additive, can effectively adjust the properties of slag. Therefore, the effect of B2O3 on the structure of CaO-Al2O3-B2O3 system were investigated by molecular dynamics simulation. The results showed that Al3+ was dominated by [AlO4] tetrahedra (about 80%), with [AlO5] and [AlO6] as the rest. B3+ mainly formed two-dimensional layered [BO3] and [BO4] tetrahedral. As the increase of B2O3, B3+ tended to form more [BO3] and combined with [AlO4] to form the BⅢ-O-AlⅣ linkage, which prevented the extension of the Al-O three-dimensional network, and reduced the degree of network polymerization, and resulting in the decrease of viscosity. This work would be helpful to optimize the design of CaO-Al2O3 mold flux.
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