Effect of B2O3 on the structure of CaO-Al2O3-B2O3 ternary melts: A molecular dynamics simulation

•The effect of B3+on atomic cluster distribution, oxygen distribution and atomic diffusion capacity were determined by a molecular dynamics simulation.•B-O was preferentially involved in the Al-O network structure rather than by separate B-O network. B3+ tended to enter the Al-centered atomic cluster Q4.•The formation of BⅢ-O-AlⅣ structure prevented the extension of the complex Al-O three-dimensional network resulting in the increase of bridge oxygen while the atomic cluster Qn in the high polymerization state decreased overall.