title: Reverse Monte Carlo simulations, Raman scattering, and thermal studies of an amorphous Ge30Se70 alloy produced by mechanical alloying.
abstract: 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.
authors.affiliation: Departamento de Física, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC, Brazil. kleber@fisica.ufsc.br
authors.forename: K D
authors.initials: KD
authors.lastname: Machado
authors.forename: J C
authors.initials: JC
authors.lastname: de Lima
authors.forename: C E M
authors.initials: CE
authors.lastname: Campos
authors.forename: T A
authors.initials: TA
authors.lastname: Grandi
authors.forename: P S
authors.initials: PS
authors.lastname: Pizani