Tutorial: Li-ion diffusion coefficients with ReaxFF

We have set up an advanced tutorial in which we discuss how to calculate Li-Ion diffusion coefficients with ReaxFF in (dense) materials both directly from a trajectory and by means of extrapolation from high temperatures.

The discussed systems and workflow are inspired by the original publication ReaxFF molecular dynamics simulations on Lithium sulfur batteries but the techniques can easily be applied to other materials of interest as well.

Li-Ion diffusion coefficients in two lithiated  sulfur cathode model systems, calculated with ReaxFF.

Try out the tutorial yourself! Download a pdf of the diffusion coefficient tutorial and request a free trial if you do not have an ADF ReaxFF license yet.

See also the recent tutorial on voltage profiles in LiS batteries.

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Key concepts