- #1
rentj
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- TL;DR
- First-principles calculation on Lithium Ion battery does not have sufficient practical resources to be studied from. The papers available are not that clear on describing the methodologies.
Hi! I am an independent researcher interested in Li-ion battery electrodes, particularly in their first-principles calculations. I understand the basic theory of DFT and crystals, but I am extremely new to the field. I am following the methods outlined in this paper:
10.1103/PhysRevB.82.125416 , where we first perform DFT calculations on different Li vacancy orderings, then construct the convex hull and voltage vs. composition graph. After that, we perform cluster expansion and Monte Carlo simulations to determine the thermodynamic properties and kinetics (for diffusion). However, I am having a hard time finding the necessary resources to learn how to perform these calculations.
First, I would like to ask if there are any resources available where I can practically learn how to conduct these calculations?
Next, I do not own a license for VASP, so I am using Quantum Espresso instead. From what I understand, we need a crystal structure and can then perform the DFT calculations on it. My question is: Do we need to know the exact crystal structure, such as the specific locations of the Li ions, etc.? I am planning to study organic electrodes, for which crystal structures are relatively scarce.
Also, how do we change the Li-ion vacancy ordering? How many unit cells in a supercell are necessary?
I think those are all the questions I have for now. Thank you!
10.1103/PhysRevB.82.125416 , where we first perform DFT calculations on different Li vacancy orderings, then construct the convex hull and voltage vs. composition graph. After that, we perform cluster expansion and Monte Carlo simulations to determine the thermodynamic properties and kinetics (for diffusion). However, I am having a hard time finding the necessary resources to learn how to perform these calculations.
First, I would like to ask if there are any resources available where I can practically learn how to conduct these calculations?
Next, I do not own a license for VASP, so I am using Quantum Espresso instead. From what I understand, we need a crystal structure and can then perform the DFT calculations on it. My question is: Do we need to know the exact crystal structure, such as the specific locations of the Li ions, etc.? I am planning to study organic electrodes, for which crystal structures are relatively scarce.
Also, how do we change the Li-ion vacancy ordering? How many unit cells in a supercell are necessary?
I think those are all the questions I have for now. Thank you!