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- Developing interaction potentials for modelling oxide glasses hal link

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

Conference: Réunion Plénière GDR ModMat 2018 (Paris, FR, 2018-10-15)


Ref HAL: hal-01938424_v1
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Résumé:

We propose a new scheme to parametrize effective pair potentials that can be used to simulate oxideglasses. As input data for the optimization we use the radial distribution functions of the liquid andthe vibrational density of state of the glass, both obtained from ab initio simulations, as well asexperimental data on the pressure and/or composition dependence of the density and the elasticmoduli of the glass [1].For the case of silica we find that this new scheme allows to find potentials that are significantlyaccurate than previous ones even if the functional form is the same, thus demonstrating that evensimple two-body potentials can be superior to more complex three-body potentials. We have testedthe new potential by calculating the pressure dependence of the elastic moduli and find a goodagreement with the corresponding experimental data.For binary alkali (lithium, sodium, potassium) silicate glasses, the new potentials allow to reproducethe composition dependence of both density and elastic moduli. Further, we examine thecapabilities of these potentials for studying ternary compositions containing two alkali oxides, andwe find that they are reliable even if they have been developed for binary compositions.Simplicity of the functional form also makes these potentials computationally more efficient thanpotentials with more complex functional forms, and hence more suitable for simulations involvinglarge length and/or time scales scales.[1] S. Sundararaman, L. Huang, S. Ispas, and W. Kob, ”New optimization scheme to obtaininteraction potentials for oxide glasses”, J. Chem. Phys. 148 194504 (2018)