Influence of the isothermal process at glass transition temperature on growths of Frank–Kasper polyhedral clusters in TiAl3 alloy

Abstract A simulation study has been performed for the isothermal process of liquid TiAl 3 alloy during rapid solidification by using molecular dynamics method. Several structural characterization methods are adopted to characterize and analyze the configurations and connections of clusters in this investigation. The FK polyhedral clusters and their connections with icosahedral clusters and themselves notably increase after isothermal processes at glass transition temperature T g , especially for Z16 FK polyhedral cluster. Visualization technologies are applied to trace the growths of nano-clusters during rapid quenching and isothermal processes. It is found that the pentagonal connected clusters of Z16 FK polyhedral clusters act as the junction closely connects nearby icosahedral clusters in the amorphous structure. Moreover, the second 50 ns isothermal running time at T g significantly promotes the growths of the pentagonal junctions in the system.