Atomistic comparison between stoichiometric and nonstoichiometric glasses: The cases of As2Se3 and As4Se4 - art. no. 104206

摘要

A first-principles molecular dynamics study of glassy As2Se3 and As4Se4 is presented. We focus on the differences in local structure between these glasses and identify the structural elements of As4Se4 and present a model of the material in close agreement with experiments. We analyze the vibrational modes in both models in terms of excitations of the structural elements from which each glass is composed. [References: 35]