Multiscale Modeling of GeSe2 Glass Structure

Abstract

We present a multiscale model of GeSe2 glass structure, where interatomic potentials are calculated using Møller–Plesset perturbation theory and a cluster expansion approach. The ab initio calculations are fit to continuous functions and used in a classical Monte Carlo simulation of 1200 atoms. The resulting GeSe2 glass structure accurately captures the defect characteristics recently observed by a neutron diffraction experiment incorporating isotopic substitution. Our simulation results allow for further elaboration on the structure of deformed Ge‐centered tetrahedra occurring in GeSe2 glass. This level of detail has not been captured by previous modeling efforts using density functional theory.