Atomistics Course
Gain mastery in atomistic modelling of lithium conductors. Build supercells, select appropriate methods and force fields, execute MD simulations, and derive key diffusion and conductivity data to inform practical solid-state battery material development. Discover how to analyse pathways and barriers for superior performance.

from 4 to 360h 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 will construct supercells, add defects and dopants, select DFT or MD techniques, and optimise simulation settings. Gain skills to evaluate diffusion paths, conductivities, and structure-property links for efficient design of advanced solid-state materials.
Elevify advantages
Develop skills
- Build detailed models of Li conductors including unit cells, supercells, and defects.
- 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 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.What our students say
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