Effect of CaO partial substituted by BaO on structure of aluminotitanate melts by molecular dynamics simulation

•TiO2 transformed to [TiO6] octahedral and Al2O3 transformed to alkaline with BaO content increases from15 to 18 wt%.•When the BaO content exceeds 18 wt%, the TiO2 transitions to low coordination and the co-edge decreases.•With the increase of BaO content in the melt, the bridging oxygen and tri-coordination oxygen content increase, and the aggregation of Ba2+ is stronger than the dissociation of O2−.