Glass-Forming Region of Ni–Nb–Ag System and the Corresponding Atomic Configuration Studied by Monte Carlo Simulation

Abstract

Based on the extended Finnis–Sinclair formalism, an interatomic potential is firstly constructed for the Ni–Nb–Ag ternary metal system and then applied in Monte Carlo simulations to study glass formation and associated structural evolutions of the system. Simulations not only reveal that the physical origin of metallic glass formation is the crystal lattice spontaneously collapsing while the solute concentration exceeds a critical value, but also predict a glass forming region within which amorphous phase is energetically favored. Moreover, Voronoi tessellation analyses suggest that there is a strong correlation between the coordinate number and atomic structure of Ni–Nb–Ag alloys, and therefore it is possible to detect the crystalline-to-amorphous transition by monitoring changes in coordinate number. In addition, it is found that the atomic configurations turn out to be mostly influenced by the alloy composition, the size ratio and chemical interactions of constituent elements, which ultimately affect t...