Formation of Zr_66.7Al_11.1Ni_22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model

Molecular dynamics simulations with a scheme to treat groups of atoms in an intermetallic compound as a hypothetical cluster were performed for Zr-Ni base alloys by allowing random orientations of the clusters that were imitated to plastic crystals in a class of soft matter. A binary Zr_66.7Ni_33.3 and ternary Zr_66.7Al_11.1Ni_22.2 and Zr_66.7Al_22.2Ni_11.1 alloys were analyzed for their local atomic arrangements and forming ability of a noncrystalline structure with total pair-distribution and interference functions and Voronoi polyhedra. The analysis revealed that a Zr_66.7Al_11.1Ni_22.2 alloy created from the tetragonal Zr₂Ni structure by replacing Ni with Al reproduces the features of the local atomic arrangements of the experimental data for a Zr₆₀Al₁₅Ni₂₅ bulk metallic glass (BMG) in a supercooled liquid state while the alloy from the Zr₆Al₂Ni structure by substituting Al and Ni atoms agrees to the BMG in an as-quenched state.