Atomistics Course
Gain mastery in atomistic modelling of Li conductors. Construct supercells, select appropriate methods and force fields, execute MD simulations, and derive diffusion and conductivity data to inform practical solid-state battery material development. Delve into building models from unit cells to defects, tuning simulations with thermostats and timesteps, analysing Li ion movement via MSD and Arrhenius methods, identifying structure-property patterns, and using tools like VESTA and pymatgen for visualisation and automation.

from 4 to 360h 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. Build supercells, add defects and dopants, select DFT or MD methods, and optimise simulation settings. Analyse diffusion paths, conductivities, and structure-property links for efficient design of superior solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models of Li conductors including unit cells, supercells, and defects.
- Execute and adjust MD simulations using ensembles, thermostats, barostats, and timesteps.
- Evaluate Li diffusion through MSD, van Hove analysis, Arrhenius fitting, and conductivity calculations.
- Identify structure-property relationships like migration barriers, bottlenecks, and dopant effects.
- Apply VESTA, VMD, OVITO, and pymatgen for visualisation and automated data processing.
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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