Icosahedral superclusters in Cu64Zr36 metallic glass

J Zemp and M Celino and B Schonfeld and JF Loffler, PHYSICAL REVIEW B, 90, 144108 (2014).

DOI: 10.1103/PhysRevB.90.144108

The presence of superclusters based on Cu-centered icosahedra was studied via classical molecular dynamics simulations in Cu64Zr36 metallic glass. Medium-range order was identified by determining the nearest-neighbor histogram and bond-angle distribution of superclusters. A heterogeneous distribution of icosahedra was observed while other common cluster types are distributed homogeneously. The degree of superclustering, as quantified by the number of cap-sharing bonds per icosahedron, was found to depend only on the icosahedron fraction, irrespective of thermal history. This is further supported by a long- time annealing in the supercooled liquid regime, where the number of icosahedra significantly increases and the formation of superclusters is consequently enhanced. While distorted icosahedra are not found in the vicinity of full icosahedra, the Zr-centered < 0 0 12 4 > clusters show a high spatial correlation to Cu-centered icosahedra. This is indicative of early stages of crystallization into a Cu2Zr Laves phase.

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