New interaction potentials for borate glasses with mixed network formers - Laboratoire Charles Coulomb (L2C) Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2020

New interaction potentials for borate glasses with mixed network formers

Siddharth Sundararaman
  • Fonction : Auteur
L. Huang
  • Fonction : Auteur
  • PersonId : 830651
Simona Ispas
  • Fonction : Auteur
  • PersonId : 1012704
Walter Kob
  • Fonction : Auteur correspondant
  • PersonId : 1000765

Connectez-vous pour contacter l'auteur

Résumé

We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by ab initio molecular dynamics simulations, and density, coordination and elastic modulus of glass at room temperature from experiments. The new interaction potentials are shown to reproduce reliably the structure, coordination and mechanical properties over a wide range of compositions for binary alkali borates. Furthermore, the transferability of these new interaction parameters allows mixing to reliably reproduce properties of various boroaluminate and borosilicate glasses.
Fichier principal
Vignette du fichier
1912.08943.pdf (1.13 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-02563181 , version 1 (10-06-2021)

Identifiants

Citer

Siddharth Sundararaman, L. Huang, Simona Ispas, Walter Kob. New interaction potentials for borate glasses with mixed network formers. Journal of Chemical Physics, 2020, 152, pp.104501. ⟨10.1063/1.5142605⟩. ⟨hal-02563181⟩
30 Consultations
29 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More