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 As 2 Se 3 , AsSe 2 , 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.