Atomistics Course
Gain mastery in atomistic modeling of Li conductors. Build supercells, select DFT or MD methods and force fields, execute simulations, and derive diffusion pathways, conductivities, and structure-property relationships to inform solid-state battery material design. This equips you for efficient, reliable development of advanced energy storage solutions.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
Acquire practical skills to model lithium conductors from atomic structures to transport behaviors. Master building supercells, adding defects and dopants, selecting DFT or MD approaches, and optimizing simulation settings. Analyze diffusion routes, electrical conductivities, and material-property links for designing superior solid-state batteries.
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 trends 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 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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