Modeling the atomic structure of an amorphous Ni 46Ti 54 alloy produced by mechanical alloying using RMC simulations

Abstract

The local atomic order of an amorphous Ni 46Ti 54 alloy produced by Mechanical Alloying was studied by X-ray diffraction and modeled through reverse Monte Carlo simulations of its X-ray structure factor. From the simulations the partial pair distribution functions G ij ( r) and partial structure factors S ij ( K ) were determined and, from these functions, coordination numbers and interatomic distances for the first neighbors were calculated. The alloy shows a chemical short-range order and a preference for unlike pairs. The bond-angle distribution functions Θ i− j− k (cos θ) indicated that the local environment about Ni and Ti atoms are almost the same.