Li-Ion Diffusion Coefficients in cathode materials¶
In this advanced ReaxFF tutorial we will demonstrate:
- Importing a CIF file from an external database and equilibrating the structure
- Manipulating the structure, e.g. inserting particles
- Creating an amorphous structure by running an annealing program
- Calculate Diffusion Coefficients directly from trajectories
- Calculate low temperature Diffusion Coefficients indirectly by means of extrapolation
Get the PDF version of the tutorial.