1. ‘diffusion-limited C-rate’ (DLC) introduced by Heubner et al. [A. Nickol, T. Schied, C. Heubner, M. Schneider, A. Michaelis, M. Bobeth and G. Cuniberti, J. Electrochem. Soc., 167(9), 90546 (2020).]. The DLC of a porous Li-insertion electrode determines the intrinsic rate performance limit caused by Li-depletion in the electrolyte. For C-rates higher that the DLC, the attainable capacity is reduced significantly.

In LiNi0.5Co0.2Mn0.3O2 For temperatures < 0°C, the charge transfer reaction at the solid/electrolyte interface becomes the limiting mechanism and makes the largest contribution to the total overpotential https://doi.org/10.1149/1945-7111/ac6243.

 Screenshot_from_2022-04-28_13-50-46.png

Razor

A script for VASP SLURM job 

 

MAGNUS

A script for VASP SLURM job

 

To run a SLURM job use in the project folder

sbatch run_script 

 

To check the running jobs use

squeue

 

ARKUDA

A script for QE PBS job

1. Wearing masks helps 

Crystal structure construction

1. The MultiShifter software package is a suite of command line tools to manipulate and create crystal structures for slab model calculations.

 

Materials Modeling interfaces

https://pysimm.org/

 

Crystal structure analysis 

1. ISODISTORT is a user-friendly internet-based tool for exploring the structural distortion modes of crystalline materials induced by irreducible representations of the parent space-group symmetry.