Reverse Monte Carlo simulations of an amorphous Se0.90S0.10 alloy produced by mechanical alloying combining XRD and EXAFS data

Abstract The local atomic order of an amorphous Se0.90S0.10 alloy produced by Mechanical Alloying was studied by reverse Monte Carlo simulations combining X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) data obtained on Se K edge. From the simulations structural properties such as average interatomic distances and average coordination numbers were determined and compared with the values extracted using only XRD data in the simulations. In addition, the bond-angle distribution functions Θijl(cos θ) were obtained, and they indicate the existence of Sen clusters in the alloy and also the substitution of Se atoms by S atoms in some of these clusters.