Reverse Monte Carlo simulations and Raman scattering of an amorphous GeSe4 alloy produced by mechanical alloying

摘要

The short and intermediate range order of an amorphous GeSe4 alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its X-ray total structure factor and Raman scattering. 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. 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 Elsevier Ltd. All rights reserved.