%0 Conference Paper
%F Oral 
%T Developing empirical potentials from ab initio simulations for modelling silicate glasses
%+ Laboratoire Charles Coulomb (L2C)
%A Ispas, Simona
%F Invité
%< sans comité de lecture
%Z L2C:17-328
%B Bridging the Scales in Glasses III
%C Mainz, Germany
%8 2017-02-16
%D 2017
%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 have parameterized empirical potentials for molecular dynamics (MD) simulations ofmulti-component silicate glasses. The main motivation has been to improve predictions ofstatic properties like elastic moduli and dynamic properties like vibrational density of states(VDOS) that MD simulations have generally not been able to estimate correctly, while stillusing a simple functional form for computational efficiency.Our approach has been to fit the potentials to data extracted from accurate first principlescalculations to predict both the static and dynamic properties correctly, by explicitly incor-porating the radial distribution function (RDF) and the VDOS into the cost function of thefitting scheme. The current optimization scheme is an extension of a recent work using asinput only the structural data from the ab initio simulations, and which has been applied inthe past to obtain a reliable potential for amorphous silica [1,2].The newly developed potentials will be used to study the elastic response of multi-componentoxide glasses to external stimuli such as high temperatures, high pressures and high strains,and their deformation modes under different loading conditions.A. Carré, J. Horbach, S. Ispas, W. Kob, Europhys. Lett. 82 (2008) 17001.A. Carré, S. Ispas, J. Horbach, W. Kob, Comput. Mater. Sci. 124 (2016) 323
%G English
%L hal-01938497
%U https://hal.science/hal-01938497
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021