Molecular Dynamics Simulations of Atomic Structure in Cu46Zr46Al8 Metallic Liquid and Glass

Abstract

The microscopic structure Cu46Zr46Al8 alloys were investigated by means of molecular dynamics simulations. This work gives the structure properties including partial pair-correlation function, pair analysis technique and Voronoi indices, and the temperature dependence. The simulated pair-correlation function is consistent well with the experimental one. We found that the the fractions of icosahedra and the distorted icosahedra increase with the decreasing temperature and become into the dominant clusters in the bulk metallic glass. At the meanwhile, we found that the icosahedra and the distorted icosahedra around Cu, Zr and Al are different. The Cu-center and Al-center icosahedra and the distorted icosahedra increase with the decreasing temperature, but The Zr-center icosahedra and the distorted icosahedra decrease with the decreasing temperature.