Finite Element Model for Coupled Diffusion and Elastoplastic Deformation during High-Temperature Oxidation of Fe to FeO

Stephen K. Wilke, David C. Dunand

Research output: Contribution to journalArticlepeer-review

Abstract

Solid-oxide iron-air batteries are an emerging technology for large-scale energy storage, but mechanical degradation of Fe-based storage materials limits battery lifetime. Experimental studies have revealed cycling degradation due to large volume changes during oxidation/reduction (via H2O/H2 at 800 °C), but degradation has not yet been correlated with the microstructural stress and strain evolution. Here, we implement a finite element model for oxidation of a Fe lamella to FeO (74% volumetric expansion), in a lamellar Fe foam designed for battery applications. Growth of FeO at the Fe/gas interface is coupled, via an oxidation reaction and solid-state diffusion, with the shrinkage rate of the Fe lamellar core. Using isotropic linear elasticity and plastic hardening, the model simulates deformation of a continuously growing FeO layer by dynamically switching "gas" elements into new "FeO" elements along a sharp FeO/gas interface. As oxidation progresses, the effective plastic strain and von Mises stress increase in FeO. Distribution of tensile and compressive stresses along the Fe/FeO interface are validated by oxidation theory and explain interface delamination, as observed during in operando X-ray tomography experiments. The model explains the superior stability of lamellar vs dendritic foam architectures and the improved redox lifetime of Fe-Ni foams.

Original languageEnglish (US)
Article number080532
JournalJournal of the Electrochemical Society
Volume167
Issue number8
DOIs
StatePublished - Jan 5 2020

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

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