The icosahedral short-range order and its local structures in Cu50Zr40Al10 alloy

Abstract

Local structures are the fundamental consideration in the formation and properties of metallic glasses. Icosahedral clusters are the essential basic clusters in amorphous alloys. The icosahedral short-range order structures and their local structures in Cu50Zr40Al10 alloy were investigated in this study based on the molecular dynamics simulation. The properties of the short-range order were analyzed by several structural characterization methods. The central atoms of 〈0 2 8 1〉, 〈0 2 8 2〉, 〈0 0 12 0〉 and 〈0 3 6 3〉 clusters were dominated by small Cu atoms, while that happened to prevail in 〈0 3 6 4〉, 〈0 2 8 3〉 and 〈0 2 8 4〉 clusters were the big Zr atoms. The Cu and Zr atoms have equal probability to be the central atoms of 〈0 1 10 2〉 clusters during the rapid solidification of liquid Cu50Zr40Al10 alloy. The icosahedral clusters were bonded with eight typical Voronoi polyhedrons by interpenetrating connection and formed the short-range order structures and their local structures. Moreover, in their local structures, icosahedral clusters are mainly interconnected with the defective icosahedral clusters.