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Atomistics Course

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

What will I learn?

Acquire practical skills to model lithium conductors from atomic structures to transport behaviors. Master building supercells, adding defects and dopants, selecting DFT or MD approaches, and optimizing simulation settings. Analyze diffusion routes, electrical conductivities, and material-property links for designing superior solid-state batteries.

Elevify advantages

Develop skills

  • Build atomistic models for Li conductors including unit cells, supercells, and defects.
  • Run and adjust MD simulations using ensembles, thermostats, barostats, and timesteps.
  • Analyze Li diffusion with MSD, van Hove functions, Arrhenius fits, and ionic conductivity.
  • Identify structure-property trends like bottlenecks, migration barriers, and dopant effects.
  • Apply tools such as VESTA, VMD, OVITO, and pymatgen for visualization and data analysis.

Suggested summary

Before starting, you can change the chapters and 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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