Atomistics Course
Dive into atomistic modelling of lithium conductors. Master building supercells, selecting simulation methods and force fields, executing MD runs, and deriving key diffusion and conductivity data to inform practical solid-state battery material development. Unlock faster, dependable strategies for high-performance electrolytes through hands-on computational techniques.

4 to 360 hours flexible workload
valid certificate in your country
What will I learn?
This course equips you with practical tools to model lithium conductors, covering crystal structures to transport properties. You'll build supercells, add defects and dopants, select DFT or MD techniques, and optimise simulation settings. Gain skills to assess diffusion paths, conductivities, and structure-property links for efficient design of advanced solid-state materials.
Elevify advantages
Develop skills
- Build detailed Li conductor models including unit cells, supercells, and defects.
- Optimise MD simulations using appropriate ensembles, thermostats, barostats, and timesteps.
- Evaluate Li diffusion via MSD analysis, van Hove functions, Arrhenius plots, and conductivity calculations.
- Identify structure-property relationships like migration barriers, bottlenecks, and dopant effects.
- Leverage 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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