Journal of Chemical Physics, Vol.120, No.1, 329-336, 2004
Reverse Monte Carlo simulations, Raman scattering, and thermal studies of an amorphous Ge30Se70 alloy produced by mechanical alloying
The short- and intermediate-range orders of an amorphous Ge30Se70 alloy produced by mechanical alloying were studied by reverse Monte Carlo simulations of its x-ray total structure factor, Raman scattering, and differential scanning calorimetry. The simulations were used to compute the G(Ge-Ge)(RMC)(r), G(Ge-Se)(RMC)(r), and G(Se-Se)(RMC)(r) partial distribution functions and the S-Ge-Ge(RMC)(K), S-Ge-Se(RMC)(K), and S-Se-Se(RMC)(K) partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors and the bond-angle distribution functions Theta(ijl)(cos theta). The data obtained indicate that the structure of the alloy has important differences when compared to alloys prepared by other techniques. There are a high number of Se-Se pairs in the first shell, and some of the tetrahedral units formed seemed to be connected by Se-Se bridges. (C) 2004 American Institute of Physics.