Atomic structure and physical properties of Ni–Nb amorphous alloys determined by an n-body potential

Abstract

An n-body Ni–Nb potential is constructed under an embedded-atom method, which can reproduce some intrinsic properties of the alloy phases of the system. Employing the potential, a molecular-dynamics simulation is performed to derive the characteristics of the atomic structure of the Ni–Nb amorphous state, such as the pair correlation functions, structure parameters and bond angle distributions. The calculated results are compatible with those obtained from experiments and other simulations. In addition, the cohesive energy, the molar volume and the heat of formation of Ni–Nb amorphous alloys were also computed, and an apparent dependence of those physical properties on the alloy compositions were observed.