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- New interaction potentials for alkali and alkaline-earth aluminosilicate glasses doi link

Auteur(s): Sundararaman Siddharth, Huang Liping, Ispas S., Kob W.(Corresp.)

(Article) Publié: The Journal Of Chemical Physics, vol. 150 p.154505 (2019)
Texte intégral en Openaccess : arxiv


Ref HAL: hal-02121330_v1
DOI: 10.1063/1.5079663
WoS: 000465442100042
Exporter : BibTex | endNote
7 Citations
Résumé:

We apply a recently developed optimization scheme to obtain effective potentials for alkali andalkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium asmodifiers. As input data for the optimization, we used the radial distribution functions of theliquid at high temperature generated by means of ab initio molecular dynamics simulations anddensity and elastic modulus of glass at room temperature from experiments. The new interactionpotentials are able to reproduce reliably the structure and various mechanical and vibrationalproperties over a wide range of compositions for binary silicates. We have tested these potentialsfor various ternary systems and find that they are transferable and can be mixed, thus allowing toreproduce and predict the structure and properties of multi-component glasses.