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Atomistics Course

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

What will I learn?

This course equips you with practical tools to model lithium conductors, covering crystal structures to transport properties. You'll build supercells, add defects and dopants, select DFT or MD techniques, and optimise simulation settings. Gain skills to assess diffusion paths, conductivities, and structure-property links for efficient design of advanced solid-state materials.

Elevify advantages

Develop skills

  • Build detailed Li conductor models including unit cells, supercells, and defects.
  • Optimise MD simulations using appropriate ensembles, thermostats, barostats, and timesteps.
  • Evaluate Li diffusion via MSD analysis, van Hove functions, Arrhenius plots, and conductivity calculations.
  • Identify structure-property relationships like migration barriers, bottlenecks, and dopant effects.
  • Leverage tools such as VESTA, VMD, OVITO, and pymatgen for automated visualisation and analysis.

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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