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Atomistics Course

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

What will I learn?

This course equips you with practical tools to model lithium conductors, covering crystal structures to transport properties. Build supercells, add defects and dopants, select DFT or MD methods, and optimise simulation settings. Analyse diffusion paths, conductivities, and structure-property links for efficient design of superior solid-state materials.

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Develop skills

  • Build detailed atomistic models of Li conductors including unit cells, supercells, and defects.
  • Execute and optimise MD simulations using various ensembles, thermostats, barostats, and time steps.
  • Evaluate Li diffusion through MSD analysis, 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 automated visualisation and data processing.

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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