Structural investigation of an amorphous Si24Nb76 alloy produced by mechanical alloying using reverse Monte Carlo simulations

Abstract The atomic structure of an amorphous Si24Nb76 alloy produced by mechanical alloying was investigated by using one X-ray total structure factor S(K) as input data for reverse Monte Carlo (RMC) simulations. The partial SSi–Si(K), SSi–Nb(K), SNb–Nb(K) structure factors and GSi–Si(r), GSi–Nb(r), GNb–Nb(r) pair probability functions were obtained from the RMC simulations. The structural parameters (interatomic distances and co-ordination numbers) for the first neighbors were extracted and compared with those found in the Nb3Si compound. It was observed some resemblance between these phases.