Raman Scattering, Thermal studies and Reverse Monte Carlo Simulations of an Amorphous Ge$_{30}$Se$_{70}$ Alloy Produced by Mechanical Alloying

Abstract

The short and intermediate range order of an amorphous Ge$_{30}$Se$_{70}$ 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 $G^{\text{RMC}}_{\text{Ge-Ge}}(r)$, $G^{\text{RMC}}_{\text{Ge-Se}}(r)$ and $G^{\text{RMC}}_{\text{Se-Se}}(r)$ partial distribution functions and the ${\cal S}^{\text{RMC}}_{\text{Ge-Ge}}(K)$, ${\cal S}^{\text{RMC}}_{\text{Ge-Se}}(K)$ and ${\cal S}^{\text{RMC}}_{\text{Se-Se}}(K)$ partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors and the bond-angle distribution functions $Θ_{ijl}(\cosθ)$. 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.