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

L Ren and TH Gao and R Ma and Q Xie and XC Hu, MATERIALS RESEARCH EXPRESS, 6, 016510 (2019).

DOI: 10.1088/2053-1591/aae2ca

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 1 2 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.

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