Modeling the atomic structure of an amorphous Ni46Ti54 alloy produced by mechanical alloying using RMC simulations

The local atomic order of an amorphous Ni46Ti54 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 Gij(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 Θi−j−k(cos θ) indicated that the local environment about Ni and Ti atoms are almost the same.