We’re now into Week 4 of my weekly simulation education series using Materials Square!
This week’s focus shifts to the interface—the critical region where solid electrolytes meet electrodes in solid-state batteries. Accurate modeling here is key to unlocking next-generation battery designs.
Lab.4 Topic: Interfacial Optimization with AIMD
In this lab, we use Ab-initio Molecular Dynamics (AIMD) to model and optimize the interface between metallic lithium (Li) and LiPON, a well-known solid-state electrolyte. We aim to simulate atomic rearrangements at the interface and assess potential stability or degradation over time.
Learning Objectives
Build a Li/Li₃PO₄ heterostructure
Perform AIMD simulations to evolve the interface under realistic thermal conditions
Analyze the structural evolution and identify possible interdiffusion or defects
Simulation Workflow
- Build Initial Structure
- Use Materials Square’s Structure Builder to create a stacked Li/Li₃PO₄ model representing the electrode-electrolyte interface
(see visual example – page 5) - Run AIMD Simulation
Configure Quantum ESPRESSO with appropriate MD parameters:
- Time step: 40 a.u.
- Steps: 200
- Ensemble: NVT (velocity-Verlet integration)
- Temperature broadening & spin control as needed
(full config shown – page 6)
Visualize Structural Relaxation
Observe atomic movements during MD using trajectory visualization.
Check for mixing, disorder, or surface reconstructions
(see result on page 7)
Material System: Li / Li₃PO₄
Method: AIMD (Ab-initio Molecular Dynamics)
Estimated Cost: 200 CPU hours ($50
Why It Matters
Battery interfaces are where degradation often starts. Modeling how atoms behave at the interface gives us a window into failure mechanisms—and an opportunity to design better materials that prevent them.
This simulation introduces real-time atomic motion and is a powerful step beyond static DFT.
Next up in Week 5: Li⁺ interaction with solvent molecules (ethylene carbonates)—a key to understanding electrolyte behavior in liquid systems.
Got questions? Want to try your own interface models? Drop me a message—I’m happy to share input files or templates!
Download Material Here : https://drive.google.com/file/d/1oSZDVHR8HKg7VbQAxfweBhUd-W5_0vyy/view
Drop a comment or message me if you’d like the input files or step-by-step guide!