Atomic packing and short-to-medium range order evolution of Zr-Pd metallic glass

A larger-scale Zr70Pd30 alloy system has been simulated using molecular dynamics (MD) to investigate structure evolution in Zr70Pd30 metallic glass. The simulated pair distribution function of Zr70Pd30 metallic glass agrees well with the experimental results. Voronoi polyhedron analysis indicates that the icosahedra are not randomly distributed in space,but form characteristic intercrossed icosahedral clusters with medium-range order. Intercrossed icosahedral clusters are the dominant local configurations in Zr70Pd30 metallic glass and probably cause the quasicrystalline phase discovered in Zr70Pd30 metallic glass.