%0 Journal Article
%T New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
%+ Laboratoire des colloïdes, verres et nanomatériaux (LCVN)
%A Carre, Antoine
%A Horbach, Juergen
%A Ispas, Simona
%A Kob, Walter
%Z 6 pages, 5 figures
%< avec comité de lecture
%Z 08-165
%@ 0295-5075
%J EPL - Europhysics Letters
%I European Physical Society/EDP Sciences/Società Italiana di Fisica/IOP Publishing
%V 82
%N 1
%P 17001
%8 2008
%D 2008
%Z 0802.2421
%R 10.1209/0295-5075/82/17001
%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]Journal articles
%X A fitting scheme is proposed to obtain effective potentials fromCar-Parrinello molecular dynamics (CPMD) simulations. It is used toparameterize a new pair potential for silica. MD simulations with this newpotential are done to determine structural and dynamic properties and tocompare these properties to those obtained from CPMD and a MD simulation usingthe so-called BKS potential. The new potential reproduces accurately the liquidstructure generated by the CPMD trajectories, the experimental activationenergies for the self-diffusion constants and the experimental density ofamorphous silica. Also lattice parameters and elastic constants of alpha-quartzare well-reproduced, showing the transferability of the new potential.
%G English
%L hal-00364973
%U https://hal.science/hal-00364973
%~ CNRS
%~ UNIV-MONTP2
%~ LCVN
%~ UNIV-MONTPELLIER
%~ UM1-UM2