Structural study of Na2O-B2O3-SiO2-La2O3 glasses from molecular simulations using a polarizable force field - Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie Accéder directement au contenu
Article Dans Une Revue Journal of Non-Crystalline Solids Année : 2018

Structural study of Na2O-B2O3-SiO2-La2O3 glasses from molecular simulations using a polarizable force field

Résumé

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.
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Dates et versions

hal-03955564 , version 1 (25-01-2023)

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Fabien Pacaud, Mathieu Salanne, Thibault Charpentier, Laurent Cormier, Jean-Marc Delaye. Structural study of Na2O-B2O3-SiO2-La2O3 glasses from molecular simulations using a polarizable force field. Journal of Non-Crystalline Solids, 2018, 499, pp.371-379. ⟨10.1016/j.jnoncrysol.2018.07.049⟩. ⟨hal-03955564⟩
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