Multiscale modeling of arsenic selenide glass

Abstract

We develop model interaction potentials for the binary As–Se system using ab initio molecular simulations and a cluster expansion technique. These potentials are used with classical Monte Carlo simulations to characterize the structure of As2Se3, AsSe2, and AsSe glasses. Finally, we compute the fraction of soft modes in the As–Se system as a function of average coordination number. The results show evidence of a rigidity percolation threshold at an average coordination number between 2.3 and 2.4.