The structural transformation and diffusion mechanism of lithium-silicate melt is carried by molecular dynamics method. In order to investigate the nature of the pressure-induced structural transformations, the pair radial distribution function (PRDF), distribution of SiO[Formula: see text], OSi[Formula: see text] and LiO[Formula: see text] coordination units, bond angle distribution (BAD) and bond distance distribution (BDD) are analyzed. The investigation reveals that there is a structural transformation in the structure of lithium-silicate. The addition of alkali oxides results in the formation of nonbridging oxygens (NBOs) by disruption of the Si–O network and it has a slight effect on the topology of SiO[Formula: see text] and OSi[Formula: see text] units. Furthermore, we show that the diffusion of network-former atom in lithium-silicate melt is anomaly and Li atoms have significantly faster diffusion rate than those of oxygen or silicon atoms. Therefore, there is an existence of two diffusion mechanisms in lithium-silicate.