%0 Conference Paper
%F Oral 
%T Developing interaction potentials for modelling oxide glasses
%+ Laboratoire Charles Coulomb (L2C)
%A Sundararaman, Siddharth
%A Huang, Liping
%A Ispas, Simona
%A Kob, Walter
%< sans comité de lecture
%Z L2C:18-292
%B 15th International Conference on the Physics of Non-Crystalline Solids
%C Saint Malo, France
%8 2018-07-08
%D 2018
%Z Physics [physics]/Condensed Matter [cond-mat]/Disordered Systems and Neural Networks [cond-mat.dis-nn]
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Conference papers
%X We propose a new scheme to parametrize effective pair potentials that can be used tosimulate oxide glasses. As input data for the optimization we use the radial distributionfunctions of the liquid and the vibrational density of state of the glass, both obtained fromab initio simulations, as well as experimental data on the pressure and/or composition de-pendence of the density and the elastic moduli of the glass [1].For the case of silica we find that this new scheme allows to find potentials that are signifi-cantly accurate than previous ones even if the functional form is the same, thus demonstratingthat even simple two-body potentials can be superior to more complex three-body poten-tials. We have tested the new potential by calculating the pressure dependence of the elasticmoduli and find a good agreement with the corresponding experimental data.For binary alkali (lithium, sodium, potassium) silicate glasses, the new potentials allowto reproduce the composition dependence of both density and elastic moduli. Further, weexamine the capabilities of these potentials for studying ternary compositions containing twoalkali oxides, and we find that they are reliable even if they have been developed for binarycompositions.Simplicity of the functional form also makes these potentials computationally more efficientthan potentials with more complex functional forms, and hence more suitable for simulationsinvolving large length and/or time scales scales.S. Sundararaman, L. Huang, S. Ispas, and W. Kob, ”New optimization scheme to obtaininteraction potentials for oxide glasses”, submitted (2018)
%G English
%L hal-01937541
%U https://hal.science/hal-01937541
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021