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Atomistics Course

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

What will I learn?

This course equips you with hands-on tools to model lithium conductors from crystal structures to transport properties. Master building supercells, adding defects and dopants, selecting DFT or MD approaches, and optimizing simulation settings. Analyze diffusion routes, conductivities, and structure-property connections for efficient design of superior solid-state materials.

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 relationships 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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