Self-Diffusion in Sr-Containing Iron-Polyphosphate Glasses by Molecular Dynamics Simulations

Abstract

Among the many possible applications of iron phosphate glasses, one of them is that they are promising materials in waste vitrification, particularly for radioactive waste. In vitrified form, waste elements should be permanently immobilized in a glass network as they are susceptible to harsh environmental conditions. The self-diffusion of the vitrified material species may limit the potential usefulness of the glasses. This paper presents the possibility of using molecular dynamics simulations to study this process and the substitution of SrO into an iron phosphate glass network. It was evidenced that the self-diffusion mechanism differed significantly depending on whether the glass was in a solid or liquid state. The proposed method also offered a relatively easy prediction of glass characteristic temperatures, such as transformation and flow. We also observed, and here describe, an aggregation process of the glass elements that may drive their crystallization. The obtained results are discussed in light of the experimental and theoretical structural feature literature data.