On the generation, by a random method, of spatial atomic configurations of some Cu-As-Se system glassy alloys

Abstract

Atomic structure models of the semiconducting glassy alloys Cu xAs 0.5−xSe 0.5 (x = 0.05, 0.10, 0.20) were generated from shortrange order information, supplied by the corresponding radial distribution functions deduced from the intensities given by x-ray diffraction experiments carried out on samples of these alloys obtained by quenching the molten mixtures of their elements. The Metropolis-Monte Carlo random method was used in the making of the models, conveniently modified and bearing the tetracoordinated copper hypothesis in mind. A comparative analysis of the main structural parameters of these models revealed the good agreement of the same with the values given in the literature for similar alloys.