Atomistics Course
This course teaches atomistic modeling techniques for lithium-ion conductors used in solid-state batteries. Participants learn to construct supercells and defects, select appropriate simulation methods like DFT and MD, run molecular dynamics simulations with proper ensembles and thermostats, and analyze key metrics such as mean squared displacement, van Hove functions, Arrhenius plots, ionic conductivity, migration barriers, and dopant effects. Tools including VESTA, VMD, OVITO, and pymatgen are utilized for visualization and automation, enabling reliable prediction of material performance for battery applications.

4 to 360h flexible workload
certificate valid in your country
What will I learn?
Gain practical skills to model lithium conductors from crystal structures to transport properties. Build supercells, add defects and dopants, select DFT or MD methods, and optimize simulation parameters. Analyze diffusion paths, conductivities, and structure-property relationships for efficient design of advanced solid-state materials.
Elevify advantages
Develop skills
- Build atomistic models of Li conductors including unit cells, supercells, and defects.
- Run and optimize MD simulations using various ensembles, thermostats, barostats, and timesteps.
- Analyze Li-ion diffusion with MSD, van Hove analysis, Arrhenius fitting, and conductivity calculations.
- Identify structure-property relationships like migration barriers, bottlenecks, and dopant impacts.
- Apply tools such as VESTA, VMD, OVITO, and pymatgen for visualization and 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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