Formation of Zr66.7Al11.1Ni22.2 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 Zr66.7Ni33.3 and ternary Zr66.7Al11.1Ni22.2 and Zr66.7Al22.2Ni11.1 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 Zr66.7Al11.1Ni22.2 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.