Multiple structural factors to influence the dynamics of icosahedral clusters in the Al90Sm10 super-cooled metallic liquid

Abstract The correlation between local structures and dynamics of the central Al atoms of the icosahedral clusters in the Al90Sm10 super-cooled liquid was investigated by classic molecular dynamics simulations. Three typical order parameters (i.e. the chemical composition, cluster penetration, and quasi-nearest atom) of the Al-centered icosahedral clusters were calculated and we demonstrated that the correlation between each of these parameters and dynamic propensities of the central Al atoms of the icosahedral clusters is weak. Then a simple combined parameter including these three parameters was proposed and it is found that there is a strong correlation between this new parameter and dynamic propensities of the central Al atoms of the icosahedral clusters. The present observations imply that the dynamic property of icosahedral clusters was mainly determined by multiple structural features of local structures. Our results are helpful to understand the relationship between atomic structures and dynamics in super-cooled liquids.