Atomistics Course
Gain mastery in atomistic modelling of Li conductors. Build supercells, select appropriate methods and force fields, execute MD simulations, and derive diffusion and conductivity data to inform solid-state battery material design. Explore defect introduction, pathway analysis, and property trends for efficient, high-performance development in energy storage technologies.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
This course provides practical tools to model lithium conductors from crystal structures to transport properties. Learners will build supercells, add defects and dopants, select DFT or MD methods, set simulation parameters, analyse diffusion pathways, conductivities, and structure-property relationships for designing reliable solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models of Li conductors including unit cells, supercells, and defects.
- Conduct and optimise MD simulations using ensembles, thermostats, barostats, and timesteps.
- Analyse Li diffusion through 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 visualisation and automated analysis.
Suggested summary
Before starting, you can change the chapters and workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workloadWhat our students say
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