Atomistics Course
This course teaches atomistic modelling of lithium conductors. Participants learn to construct supercells, select simulation methods and force fields, perform molecular dynamics runs, and derive diffusion and conductivity data to inform solid-state battery material development. It equips learners with tools for reliable, high-performance material design in real-world applications.

4 to 360 hours flexible workload
valid certificate in your country
What will I learn?
Gain practical skills to model lithium conductors from atomic structures to transport properties. Build supercells, add defects and dopants, select DFT or MD approaches, and optimise simulation settings. Analyse diffusion paths, conductivities, and structure-property links for efficient design of advanced solid-state materials.
Elevify advantages
Develop skills
- Build atomic models of Li conductors including unit cells, supercells, and defects.
- Optimise MD simulations using ensembles, thermostats, barostats, and time steps.
- Evaluate Li diffusion through MSD, van Hove analysis, Arrhenius plots, and conductivity calculations.
- Identify structure-property relationships like migration barriers and dopant effects.
- Apply tools such as VESTA, VMD, OVITO, and pymatgen for visualisation and analysis.
Suggested summary
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