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

[Rouzbeh Shahsavari]

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

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