%0 Journal Article
%T New interaction potentials for borate glasses with mixed network formers
%+ Laboratoire Charles Coulomb (L2C)
%A Sundararaman, Siddharth
%A Huang, L.
%A Ispas, Simona
%A Kob, Walter
%< sans comité de lecture
%Z L2C:20-030
%@ 0021-9606
%J Journal of Chemical Physics
%I American Institute of Physics
%V 152
%P 104501
%8 2020-03-09
%D 2020
%R 10.1063/1.5142605
%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 adapt and apply a recently developed optimization scheme used to obtain effective potentialsfor 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 hightemperature generated by ab initio molecular dynamics simulations, and density, coordination andelastic modulus of glass at room temperature from experiments. The new interaction potentials areshown to reproduce reliably the structure, coordination and mechanical properties over a widerange of compositions for binary alkali borates. Furthermore, the transferability of these newinteraction parameters allows mixing to reliably reproduce properties of various boroaluminateand borosilicate glasses.
%G English
%2 https://hal.science/hal-02563181/document
%2 https://hal.science/hal-02563181/file/1912.08943.pdf
%L hal-02563181
%U https://hal.science/hal-02563181
%~ CNRS
%~ L2C
%~ GENCI
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021