name: battery-electrode
description: Battery Electrode Analysis (2 sub-skills: intercalation-voltage, ion-diffusion)
Battery Electrode Analysis
Computational workflows for battery electrode characterization: voltage profiles, ion transport, and electrochemical stability.
Sub-Skills
| Sub-Skill |
Directory |
Description |
| Intercalation Voltage |
intercalation-voltage/ |
Average and step voltage profiles for intercalation cathodes/anodes. Convex hull of Li_xMO compositions. Methods: ASE+MACE (screening) or QE DFT+U (publication). |
| Ion Diffusion |
ion-diffusion/ |
Li-ion (or Na, K, Mg) diffusion coefficients and migration barriers. AIMD with Arrhenius analysis or NEB for single-barrier. Methods: ASE+MACE MD or ASE+MACE NEB. |
Method Decision Guide
What electrode property do you need?
Voltage profile (average V, step V, capacity)?
--> intercalation-voltage/
Quick screening --> ASE + MACE
Publication quality --> QE DFT+U
Ion transport (diffusion coefficient, migration barrier, activation energy)?
--> ion-diffusion/
Single migration barrier --> NEB (Method B in ion-diffusion/)
Full diffusion coefficient D(T) and Ea --> AIMD + Arrhenius (Method A in ion-diffusion/)
Both voltage and transport for a new cathode material?
--> Run intercalation-voltage/ first to confirm electrochemical viability,
then ion-diffusion/ for rate capability assessment.
Common Prerequisites
- Structures: Start from experimental CIF or Materials Project. Use pymatgen to build supercells and enumerate Li orderings.
- DFT+U: Transition metal oxide cathodes (LiCoO2, LiFePO4, LiMn2O4, etc.) require Hubbard U corrections. See
dft-corrections/hubbard-u/ for U value tables and self-consistent U calculation with hp.x.
- Python packages: pymatgen, ASE, mace-torch, numpy, scipy, matplotlib are pre-installed. Install extras with
pip install pymatgen-analysis-diffusion for advanced diffusion analysis.
Typical Voltage Ranges for Common Cathodes
| Material |
Working Ion |
Voltage vs Li/Li+ (V) |
Capacity (mAh/g) |
| LiCoO2 (LCO) |
Li |
3.7 -- 4.2 |
~140 |
| LiFePO4 (LFP) |
Li |
~3.4 (flat) |
~170 |
| LiMn2O4 (LMO) |
Li |
3.9 -- 4.1 |
~120 |
| LiNi0.33Mn0.33Co0.33O2 (NMC111) |
Li |
3.6 -- 4.3 |
~160 |
| LiNi0.8Mn0.1Co0.1O2 (NMC811) |
Li |
3.6 -- 4.3 |
~200 |
| Li4Ti5O12 (LTO, anode) |
Li |
~1.55 (flat) |
~175 |
| Graphite (anode) |
Li |
0.01 -- 0.2 |
~372 |
By