Atomistics Course
Master atomistic modelling for lithium conductors. Gain skills to construct supercells, select methods and force fields, execute molecular dynamics simulations, and derive diffusion and conductivity data to inform the design of solid-state battery materials in practical applications. This course equips participants with essential techniques for reliable materials simulation and analysis.

4 to 360 hours flexible workload
valid certificate in your country
What will I learn?
This Atomistics Course provides a comprehensive toolkit for modelling lithium-ion conductors, from crystal structures to transport properties. Participants will learn to construct supercells, incorporate defects and dopants, select appropriate DFT or MD methodologies, and configure reliable simulation parameters. The course covers analysis of diffusion pathways, conductivities, and structure-property relationships, empowering faster and more dependable development of advanced solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models of Li conductors: unit cells, supercells, and defects.
- Run and optimise MD simulations: ensembles, thermostats, barostats, and timesteps.
- Analyse Li diffusion: MSD, van Hove, Arrhenius fits, and ionic conductivity.
- Identify structure–property relationships: bottlenecks, migration barriers, and dopants.
- Employ VESTA, VMD, OVITO, and pymatgen for visualisation and data 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 workload.What our students say
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