Atomistics Course
Gain mastery in atomistic modelling of Li conductors. Build supercells, select DFT or MD methods and force fields, execute MD simulations, and derive diffusion and conductivity data to inform practical solid-state battery material development. Explore defects, pathways, and trends for high-performance designs.

flexible workload of 4 to 360h
valid certificate in your country
What will I learn?
This course equips you with hands-on tools to model lithium conductors, covering crystal structures to transport properties. You'll build supercells, add defects and dopants, select DFT or MD approaches, and optimise simulation settings. Gain skills to study diffusion paths, conductivities, and structure-property links for designing superior solid-state materials reliably.
Elevify advantages
Develop skills
- Build detailed Li conductor models including unit cells, supercells, defects, and dopants.
- Execute and optimise MD simulations using various 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 the workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workloadWhat our students say
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