Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7899655 | Journal of Non-Crystalline Solids | 2018 | 9 Pages |
Abstract
The properties of Na2O-B2O3-SiO2+La2O3 glasses (NBS_La) are not well understood. In particular the influence of the lanthanides on the polymerized network structure and organization are not well known. In this work, we use a Polarizable Ion Model (PIM) that was fitted on electronic structure calculations to simulate a series of NBS_La glasses using molecular dynamics. The simulations account well for the main structural characteristics of NBS_La glasses such as the structure factors and the ionic local environments despite minor discrepancies with experiments about the Si-O distance and the B coordination. In particular, we examine the impact of La2O3 addition to Na2O-B2O3-SiO2 glasses in term of structural changes and in the Na migration paths which become more homogeneous.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Fabien Pacaud, Mathieu Salanne, Thibault Charpentier, Laurent Cormier, Jean-Marc Delaye,