%0 Journal Article
%T New interaction potentials for alkali and alkaline-earth aluminosilicate glasses
%+ Laboratoire Charles Coulomb (L2C)
%A Sundararaman, Siddharth
%A Huang, Liping
%A Ispas, Simona
%A Kob, Walter
%< avec comité de lecture
%Z L2C:19-075
%@ 0021-9606
%J Journal of Chemical Physics
%I American Institute of Physics
%V 150
%P 154505
%8 2019-05-06
%D 2019
%R 10.1063/1.5079663
%Z Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech]
%Z Physics [physics]/Condensed Matter [cond-mat]/Disordered Systems and Neural Networks [cond-mat.dis-nn]Journal articles
%X 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.
%G English
%2 https://hal.science/hal-02121330/document
%2 https://hal.science/hal-02121330/file/1811.01284.pdf
%L hal-02121330
%U https://hal.science/hal-02121330
%~ CNRS
%~ L2C
%~ GENCI
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021