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

•Effect of alkaline oxides on stability of the Al-O network structure.•Obtain the synergistic effect of Mx+, Ot, and AlV on the [AlO4]5- tetrahedral charge compensation in aluminate ternary slag.•The binding affinity of Mx+ to O2− versus Mx+ to Al3+ centre needs further study.•Provide theoretical guidance for macroscopic properties of aluminate ternary slag. 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+