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Atomistics Course

Atomistics Course
flexible workload of 4 to 360h
valid certificate in your country

What will I learn?

This course provides hands-on skills to model lithium conductors from crystal structures to transport properties. You will learn to construct supercells, add defects and dopants, select DFT or MD techniques, optimise simulation settings, and evaluate diffusion paths, conductivities, and structure-property links for efficient solid-state material design.

Elevify advantages

Develop skills

  • Build atomistic models of Li conductors including unit cells, supercells, and defects.
  • Run and optimise MD simulations using ensembles, thermostats, barostats, and timesteps.
  • Analyse Li diffusion with MSD, van Hove functions, Arrhenius fits, and ionic conductivity.
  • Identify structure-property trends like bottlenecks, migration barriers, and dopant effects.
  • Utilise VESTA, VMD, OVITO, and pymatgen for visualisation and data analysis automation.

Suggested summary

Before starting, you can change the chapters and the workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workload.
Workload: between 4 and 360 hours

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