Local- and intermediate-range structures of As–Se glasses from the stoichiometric to the stiffness transition region

Abstract

The local- and intermediate-range structures in AsxSe1−x glasses were investigated by a combination of anomalous X-ray scattering experiments and reverse Monte Carlo modeling. The coordination numbers around the As atoms always exceed the octet value of three, while this rule is strictly valid for those around the Se atoms. The features of prepeak in SAsSe(Q) are inconsistent with the results of ab initio molecular dynamics simulation by Bauchy et al., while the x dependence of the As–As wrong bond fractions is in good agreement with their theory.