Abstract
Structural aspects of BaB2O4 liquids have been investigated by the molecular dynamics simulation including the determination on the parameters of the interatomic potential applicable to BaB2O4 in both crystalline and molten states. The structure and physical properties of BaB2O4 crystals were successfully reproduced by the MD simulation for both α and β phases. The simulated interference function in the liquid state was also in good agreement with the experimental one. Several interesting features on the relaxation phenomena just after melting were reproduced by the simulation that the structure factors of simulated liquid maintain the characteristic features of the original crystal structure for more than 40ps after melting, and the variation of the number of rings formed by B-O bondings was found to increase after melting.