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A modelling study on liquid arsenic tritelluride: reverse Monte Carlo modelling

S. DALGIC1,* , M. COLAKOGULLARI1

Affiliation

  1. Department of Physics, Trakya University, 22100, Edirne, Turkey

Abstract

The Reverse Monte Carlo (RMC) technique was performed to obtain a model for Arsenic Tritelluride, As2Te3, which is at liquid phase, fitting to neutron diffraction total static structure factor. The understanding of structure of this kind of materials is increasingly having importance and the atomic structures need to create a realistic model whereas the model is not unique. In order to analysis of the structure we have only investigated to describe the trend in structural terms. Thus, we have shown and have analyzed the modelling results of both the partial pair distribution functions and the partial static structure factors. Also the correctness of model was determined by what we have calculated the distribution of the number within first co-ordination shell for each pair and the bond angel distributions for each triplet. During the construction of model we have used plausible constraints which are include chemical properties such as minimum and maximum bond lengths and average coordination numbers. Finally, the modelled liquid chalcogenide structure was visualized to produce a threedimensional atomic image. The calculated results of all these properties using RMC modelling are in good agreement with both experimental data and other theoretical calculations..

Keywords

Arsenic Tritelluride, Modelling, Reverse Monte Carlo, Static properties.

Submitted at: July 5, 2009
Accepted at: Dec. 10, 2009

Citation

S. DALGIC, M. COLAKOGULLARI, A modelling study on liquid arsenic tritelluride: reverse Monte Carlo modelling, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 12, pp. 2074-2078 (2009)