Research Overview

Electrochemical devices — from lithium-ion batteries to protonic ceramic fuel cells — are central to enabling clean energy technologies. Their performance and lifetime depend critically on the coupling between electrochemical reactions, material transport, mechanics, and microstructure.
Our group develops finite-element–based electro-chemo-mechanical models to understand these interactions across scales, from active particles to full devices.

1. Chemo-Mechanical Modeling of Electrode Materials

We create FEM formulations that capture diffusion-induced stress, anisotropic deformation, and phase-transformation mechanisms in electrode materials such as:

  • Polycrystalline NMC cathodes
  • Highly anisotropic electrodes
  • Single-crystal and polycrystalline electrodes
  • Silicon anodes with extreme volumetric expansion

These models resolve transport, mechanics, and interfacial behavior simultaneously, enabling prediction of:

  • Stress localization
  • Grain-boundary failure
  • Crack initiation and propagation
  • Degradation mechanisms under fast charging
  • Influence of particle geometry and anisotropy

Chemo-mechanical response of electrode particles.

2. All-Solid-State Batteries

A major research direction focuses on all-solid-state lithium batteries (ASSBs), where solid–solid interfaces introduce fundamentally different deformation and degradation pathways.

Our models incorporate:

  • Argyrodite (Li₆PS₅Cl) solid electrolytes
  • Polycrystalline NMC cathodes
  • 3D microstructures from tomography
  • Columnar silicon anodes
  • Interfacial mechanics and decohesion
  • Fabrication pressure and residual stresses

We simulate:

  • Stress evolution during cycling
  • Interfacial delamination
  • Lithium transport in heterogeneous microstructures
  • Particle-scale fracture
  • Influence of microstructure on lifetime

llustration of ASSBs with columnar silicon anodes and NMC cathodes. The reaction arrows show the directions of charge-transfer reactions during discharge.

Significant chemical expansion and interface stress concentratiosn in a) columnar silicon anodes and b) composite catohde structure.

3. Protonic Ceramic Membranes & Electrolyzer Materials

Our group also analyzes protonic ceramics and high-temperature membrane materials, focusing on:

  • Coupled thermal–chemical–mechanical behavior
  • Stress generation during hydration/dehydration
  • Interaction between grain boundaries and proton diffusion
  • Failure prediction under long-term cycling

These models unify transport of protons, oxygen vacancies, and species diffusion with nonlinear mechanics.

Structure of a protonic-ceramic electrolyte membrane.

4. Future Directions

We are expanding our work toward:

  • Fracture in sodium-ion and multivalent batteries
  • Fabrication-informed models with residual stresses
  • Phase-field fracture in solid electrolytes
  • High-fidelity, tomography-informed 3D microstructures
  • Multiphysics models of electrolyzers and hydrogen devices
  • Computationally scalable solvers for large-deformation chemo-mechanics

5. Impact

Our methods support materials discovery and device optimization in:

  • Energy storage (Li-ion, Na-ion, ASSB)
  • Fuel cells and electrolyzers
  • Hydrogen compression technologies
  • Membrane reactors
  • Solid oxide devices

The resulting frameworks guide industry and national-lab partners in improving durability, energy density, and safety.

This multidisciplinary environment enhances our ability to tackle complex challenges in electrochemical systems modeling.