Atomistics Course
Gain mastery in atomistic simulations for lithium conductors. Build supercells, select appropriate methods and force fields, execute MD simulations, and derive key diffusion and conductivity data to inform practical solid-state battery material development. Delve into building models, running simulations, analysing transport, and linking structures to properties for reliable, high-impact outcomes in energy storage tech.

from 4 to 360h flexible workload
valid certificate in your country
What will I learn?
This course equips you with hands-on tools to model lithium conductors, covering crystal structures to transport properties. You will construct supercells, add defects and dopants, select DFT or MD techniques, and configure reliable simulation settings. Gain skills to evaluate 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.
- Execute and optimise MD simulations with proper ensembles, thermostats, barostats, and timesteps.
- Analyse Li diffusion using MSD, 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 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 workload.What our students say
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