Investigation on Structures of Aluminum Melts Containing Small Amount of Silicon Element

Aluminum melt structures play significant roles in process of impurity element eliminations. In order to investigate the aluminum melt structures containing small amount of silicon element, several compositions of aluminum melts were simulated. Molecular dynamics simulation method was employed to investigate the melt structures, concentration profiles and diffusion properties. For purpose of studying structure stability, related calculations were performed by first principles molecular dynamics method. The calculated results suggest that silicon concentration has obvious influence on silicon-silicon radial distribution function; silicon element segregates in local zone in each concentration of aluminum; there is no obvious relationship between silicon concentration and silicon diffusion coefficient; the stable Al-Si phase is formed by substitution lattice point or interstitial space; and position of Fermi energy of the stable structure corresponds to the valley of density of states.