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Hopping through the interfaces: a multiscale chemo-mechanics model for energy materials

Supervisors: Lukasz Figiel; Bora Karasulu

Summary: Mechanical damage arising from electrochemical processes in energy materials can alter significantly their mass transport capability, and overall performance of energy storage systems. The damage is frequently initiated at material’s internal interfaces, subsequently disrupting ionic and electronic conductivity paths. The coupling between interfacial damage and ionic transport is not yet fully understood, and requires description of its origins at the nanoscale. This project will provide enhanced understanding of the damage-transport coupling for various interfaces in energy materials across the length scales by developing a novel data-driven multiscale methodology based on the Bayesian inference, linking first-principles calculations with the continuum modelling framework, and subject to physical constraints.

Background: Mechanical damage arising from electrochemical processes in energy materials can alter significantly their mass (e.g. Li-ion) transport capability, and overall performance of energy storage systems. The damage is frequently initiated at material’s internal interfaces at the microscale, subsequently disrupting ionic and electronic conductivity paths, and thus reducing electrochemical performance of energy materials. The coupling between interfacial damage and ionic transport is not yet fully understood, and requires detailed description of its origins at the nanoscale.

Project: This project will provide enhanced understanding of the damage-transport coupling for various interfaces in energy materials across the length scales by developing a novel data-driven multiscale methodology linking first-principles calculations with the continuum modelling framework. That will simultaneously enable to identify relevant model parameters, account for their variability, and quantify their uncertainty. The ultimate interface model will be implemented within a finite-element approach, and applied to two case studies at the microscale: (a) intergranular damage within active electrode particles, and (b) interface damage between active particles and surrounding material (e.g. solid electrolyte), both subject to electrochemical cycling.

The project will also be linked to nanoscale experimental investigations carried out by the experimental partner (Prof Piper, EIC/WMG) to match modelling efforts with experiments.

References

[1] L. Sultanova, Ł. Figiel. Microscale diffusion-mechanics model for a polymer-based solid-state battery cathode. Computational Materials Science 186, 109990, 2020.

[2] A.F. Harper et al. Ab initio structure prediction methods for battery materials: A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries. Johnson Matthey Technology Review 64(2), 103-118, 2020.

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