Atomistics Course
This course equips you with atomistic modelling expertise for lithium conductors. Build supercells, select appropriate methods and force fields, execute MD simulations, and derive key diffusion and conductivity data to inform solid-state battery material development. Delve into practical workflows for reliable, high-performance material design.

4 to 360 hours of flexible workload
certificate valid in your country
What Will I Learn?
Gain practical skills to model lithium conductors from crystal structures to transport properties. Master building supercells, adding defects and dopants, selecting DFT or MD methods, and optimising simulation parameters. Analyse 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.
- Optimise MD simulations using suitable ensembles, thermostats, barostats, and timesteps.
- Evaluate Li diffusion via MSD, van Hove analysis, 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 visualisation and automated analysis.
Suggested Summary
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