Microstructural analysis by molecular dynamics simulation of aluminate ternary slag with alkaline oxide

Abstract The influence mechanism of Na2O, K2O, MgO, and BaO on the microstructural characteristics of aluminate-based ternary melts was investigated using molecular dynamics simulation to guide performance adjustments. When the MxO mass fraction was 4 wt%, compared with alkaline earth metal oxides, adding alkaline metal oxides can stabilize the Al-O bond and Al-O coordination better. The sequence of Mx+ close to the [AlO4]5− tetrahedron was Mg2+