Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy

Abstract

In this study, the atomic structures and the glass formation process of Zr60Cu20Fe20 ternary bulk metallic alloy were studied by molecular dynamics simulation using the many body tight-binding potentials. In order to investigate glass transition, the specific heat, enthalpy, radial distribution functions, and coordination number were used. The local atomic order in the ternary Zr60Cu20Fe20 was been analyzed using Honeycutt-Andersen pair analysis technique, the distribution of bond-angles and Voronoi analysis. The results show that Zr60Cu20Fe20 alloy begins to transform into a glass, the temperature decreased rapidly to ∼1000 K, and Cu and Fe atoms play important role in the formation of icosahedra environment in alloy.