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The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated bymolecular dynamics (MD) simulations. The calculated structure factors from theMD glassy sample at room temperature agree well with the X-ray diffraction(XRD) and neutron diffraction (ND) experimental data. Using the pairwisecluster alignment and clique analysis methods, we show that there are threetypes dominant short-range order (SRO) motifs around Ni atoms in the glasssample of Ni64.5Zr35.5, i.e., Mixed-Icosahedron(ICO)-Cube, Twined-Cube andicosahedron-like clusters. Furthermore, chemical order and medium-range order(MRO) analysis show that the Mixed-ICO-Cube and Twined-Cube clusters exhibitthe characteristics of the crystalline B2 phase. Our simulation results suggestthat the weak glass-forming ability (GFA) of Ni64.5Zr35.5 can be attributed tothe competition between the glass forming ICO SRO and the crystallineMixed-ICO-Cube and Twined-Cube motifs.

Structural and Chemical Orders in Ni64.5Zr35.5 Metallic Glass by Molecular Dynamics Simulation