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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 provides practical tools to model lithium conductors from crystal structures to transport properties. Learners will build supercells, add defects and dopants, select DFT or MD methods, set simulation parameters, analyse diffusion pathways, conductivities, and structure-property relationships for designing reliable solid-state materials.

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Develop skills

  • Build atomistic models of Li conductors including unit cells, supercells, and defects.
  • Conduct and optimise MD simulations using ensembles, thermostats, barostats, and timesteps.
  • Analyse Li diffusion through MSD, van Hove functions, Arrhenius plots, and conductivity calculations.
  • Identify structure-property relationships like migration barriers, bottlenecks, and dopant effects.
  • Apply tools such as VESTA, VMD, OVITO, and pymatgen for visualisation and automated 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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