[Pw_forum] ab-initio MD study of Delithiation in Li battery

[Nicola Marzari]

Dear Rouzbeh,


you can use pwscf to study these processes, but the barriers are often
high enough that the right approach is neb for barriers, plus kinetic
monte carlo.

Have a look at the different papers published by Anton Van Der Ven
(with Ceder, at MIT, and then at UMich), that has studied the problem in
great deatil.

If diffusion were really fast, then you can study it with ab-initio
MD (Car-Parrinello MD using cp.x, Born-Oppenheimer MD using pwscf.x -
the former is faster and more stable, i.e. energy conserving, in
insulators, but a bit more complex to master - a few video tutorials on 
the web). A few examples for e.g. proton or Ag diffusion in papers with
Brandon Wood (Livermore).

					nicola



On 01/07/2013 14:59, Rouzbeh Shahsavari wrote:
> Hello,
>
> I wonder if it is possible to do ab-initio MD study in PWSCF to simulate
> the delithiation process from the anode material of an Li battery, a
> process in which the Li comes out of the lithiated anode (e.g. from
> amorphous Li3.75Si) ? It seems that the source of the discharge
> (delithiation) from the lithiated anode is the voltage, thus is it
> possible to stimulate delithiation by applying an electric field, whose
> derivative with respect to distance is the voltage?
>
> Thanks in advance
>
> Rouzbeh Shahsavari
> Rice University
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL