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.