Atomistics Course
This course teaches atomistic modeling of Li conductors, covering supercell construction, method and force field selection, MD simulations, and extraction of diffusion and conductivity data to inform solid-state battery material development. Students master tools for building models, running simulations, and deriving key performance metrics.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
Gain practical skills to model lithium conductors from atomic structures to transport behaviors. Build supercells, add defects and dopants, select DFT or MD approaches, and configure reliable simulations. Analyze diffusion paths, conductivities, and structure-property links for efficient design of advanced solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models of Li conductors including unit cells, supercells, and defects.
- Run and optimize MD simulations with proper ensembles, thermostats, barostats, and timesteps.
- Analyze lithium diffusion using MSD, van Hove functions, Arrhenius plots, and conductivity calculations.
- Identify structure-property relationships like migration barriers, bottlenecks, and dopant effects.
- Apply VESTA, VMD, OVITO, and pymatgen for visualization and automated 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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