LI-ion battery

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sarga_pk
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LI-ion battery

#1 Post by sarga_pk » Fri Nov 24, 2023 10:25 am

For Li-Ion battery calculation, is it necessary to put Li in each adsorption sites in 3*3*1 supper cell and calculating adsorption energy? Once i get minimum adsorption energy for a particular site, i have to choose CONTCAR for putting next Li-ion in that structure? After complete optimization structure is getting distorted? am 1 doing the correct way ?
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