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 Se 0.90 S 0.10 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 Θ ijℓ (cos θ) were obtained, and they indicate the existence of Se n clusters in the alloy and also the substitution of Se atoms by S atoms in some of these clusters.

Structural investigations on an amorphous Se90Te10alloy produced by mechanical alloying using EXAFS, cumulant expansion and RMC simulations

“…Some structural data obtained from the cumulant analysis are seen in table 1. The average coordination numbers for Se-Se and Se-Te pairs are similar to those found for alloys with similar stoichiometries, such as Se 90 S 10 [62,13] and Se 90 P 10 [63,64]. They also agree with the values obtained by Itoh et al [65] and Majid et al [47] for similar compositions.…”

“…At the end of the simulations, about 10% of the generated movements were accepted. This procedure furnishes results more accurate than the use of XRD S(K) alone [62].…”

Structural, vibrational and optical studies on an amorphous Se90P10alloy produced by mechanical alloying

“…At the end of the simulations, about 10% of the generated movements were accepted. This procedure furnishes results more accurate than the use of XRD S(K) alone [37].…”

Modeling and Simulation of the Optical Properties of Low-Speed Target in Near Space

“…According to the statement above, reverse tracking light can be analog integrator through a small amount of the importance light to improve the efficiency [13][14]. Reverse tracking light method and Monte Carlo tracking model are combined in this paper.…”