Modeling the atomic structure of an amorphous Ni71Nb29 alloy produced by mechanical alloying using reverse Monte Carlo simulations

Abstract The local atomic structure of an amorphous Ni 71 Nb 29 alloy produced by mechanical alloying technique was determined using only one X-ray total structure factor S ( K ) as input data for reverse Monte Carlo (RMC) simulations. The results showed that the amorphous alloy has a local atomic structure similar to that predicted by the additive hard sphere (AHS) model for a Ni and Nb mixture with same composition of the alloy, and quite different of that found in the rhombohedral NiNb crystal. The obtained coordination numbers for the first neighbors showed that the amorphous alloy has a preference to form homopolar pairs.