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

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 S_Si–Si(K), S_Si–Nb(K), S_Nb–Nb(K) structure factors and G_Si–Si(r), G_Si–Nb(r), G_Nb–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.