Atomistics Course
Gain mastery in atomistic modeling of Li conductors. Build supercells, select DFT or MD methods and force fields, perform simulations, and derive diffusion pathways, conductivities, and structure-property links to design advanced solid-state battery materials reliably and efficiently.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
This course equips you with hands-on tools to model lithium conductors from crystal structures to transport properties. Master building supercells, adding defects and dopants, selecting DFT or MD methods, and optimizing simulation settings. Analyze diffusion paths, conductivities, and structure-property relationships for designing superior solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models for Li conductors including unit cells, supercells, and defects.
- Run and adjust MD simulations using ensembles, thermostats, barostats, and timesteps.
- Analyze Li diffusion with MSD, van Hove functions, Arrhenius fits, and ionic conductivity.
- Identify structure–property relationships like bottlenecks, migration barriers, and dopant effects.
- Apply tools such as VESTA, VMD, OVITO, and pymatgen for visualization 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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