Materials Square for Battery Materials

This is a hands-on course file for “Battery Materials” classes using Materials Square.
The curriculum is designed for use in Battery materials courses utilizing DFT simulations.

It consists of 5 educational content modules.

The list of computational exercises is as follows:

  • [Lab.1] Cohesive Energy
  • [Lab.2] Li diffusion activation barrier in bulk structure
  • [Lab.3] Adsorption energies of Li atoms for different coverage
  • [Lab.4] Li diffusion activation barrier on the surface
  • [Lab.5] Interaction of Li Ion with Ethylene Carbonates

MatSQ_for_class_Battery.pdf (14.7 MB)