Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures

The provided dataset allows to fully reproduce all the results and analyses reported in the article titled "Phase-field investigation of lithium electrodeposition under different applied overpotentials and operating temperatures" by J. Jeon et al..

Contents

This directory contains the following files.

*.h5             # Data files containing the results of the phase-field       simulations.
postprocess.py   # Python script for visualization and analysis.
README.md        # This file.

Requirements

The requirements for reproducing the reported results and figures are the following:

• HDFView (visualizing the data structure of the h5 file)
• Python v3.6 or newer

In addition, matplotlib, numpy, scipy, h5py Python packages are needed to run the provided scripts, which can be installed via pip or conda.

Data file description (HDF5)

The data files (*.h5) have the following data structure.

└── 278K.h5
     ├── coordinates
     ├── 0.30
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.32
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.34
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.36
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.38
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.40
     │   ├── order
     │   ├── chem
     │   └── pot
     ├── 0.42
     │   ├── order
     │   ├── chem
     │   └── pot
     └── 0.44
         ├── order
         ├── chem
         └── pot

The file 278K.h5 contains the simulation data for $T = 278 K$. The mapping of the physical quantities (i.e., chemical potential, order parameter, and electric potential) to the coordinates or the simulation cell is done using 278K.h5/coordinates dataset. The groups within the h5 file represent the applied overpotential (e.g., 0.30 means $\phi$ = $-0.30 V$). The overpotentials range from $-0.30 V$ and $-0.44 V$ with $0.02 V$ increments for all temperatures, except for $-0.44 V$ for $268 K$ and $-0.42 V$ for $268 K$ and $273 K$. There are three datasets in each group, order, chem and pot, which corresponds to order parameter, chemical potential, and electric potential, respectively.

Postprocessing and analysis

All of the necessary scripts and functions for postprocessing and analysis are provided in postprocess.py. The script contains the following features:

• Visualization of four key variables: order parameter, chemical potential, electric potential, Li-ion molar fraction
• Obtaining tortuosity, average and maximum Li heights and dendrite height at a given temperature, overpotential and time step.

Note that the values of the electric potential and chemical potential values are saved in a normalized form, and the plot_domain function denormalizes the values and visualizes in the unit of $V$ and $J/mol$ for electric and chemical potentials, respectively.