Atomistics Course
Gain mastery in atomistic modelling of Li conductors. Build supercells, select appropriate methods and force fields, execute MD simulations, and derive key diffusion and conductivity data to inform practical solid-state battery material development. The course emphasises reliable workflows for high-performance electrolytes.

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, covering crystal structures to transport properties. You will construct supercells, add defects and dopants, select DFT or MD techniques, optimise simulation settings, and evaluate diffusion paths, conductivities, and structure-property links for efficient solid-state material design.
Elevify advantages
Develop skills
- Build detailed atomistic models of Li conductors including unit cells, supercells, and defects.
- Optimise and run MD simulations using various ensembles, thermostats, barostats, and time steps.
- Perform Li diffusion analysis with 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 automated visualisation and 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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