Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes

Balakrishna, Ananya Renuka; Chiang, Yet-Ming; Carter, W. Craig

doi:10.1103/physrevmaterials.3.065404

Title: Phase-field model for diffusion-induced grain boundary migration: An application to battery electrodes

Journal Article · Tue Jun 25 00:00:00 EDT 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.3.065404· OSTI ID:1610725

^[1]; Chiang, Yet-Ming ^[1]; Carter, W. Craig ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Diffusion-induced grain boundary migration is a phenomenon in which a grain boundary moves in response to the driving forces generated by diffusing solute species. For example, diffusing solute species change the atomic volume in the host material, either by filling a vacancy with a misfitting solute atom or by expanding host lattices through interstitial diffusion. These volume changes are inhomogeneous and are stored as elastic energy in the material that drives grain boundaries. In this paper, we introduce our previously developed Cahn-Hilliard–phase-field-crystal model (CH-PFC) as a computational tool to investigate diffusion-induced grain boundary migration in crystalline materials. This multiscale phase-field model couples the composition field of a diffusing species with the crystallographic texture of a host material. We apply the CH-PFC model to battery electrodes and investigate whether interstitial solute diffusion induces grain growth in FePO₄/LiFePO₄ electrodes. To this end, we compute grain growth in 60 FePO₄ electrodes by conducting two parallel trials: In the first trial, we cycle the electrode and calculate diffusion-induced grain growth. In the second trial, we do not cycle the electrode and calculate curvature-driven grain growth. We find a statistically significant grain growth in the cycled electrodes and negligible grain growth in the noncycled electrodes. Altogether, we show that the CH-PFC model not only predicts electrode microstructures as a function of the Li composition, but also predicts the crystallographic features of an electrode during battery operation.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0002633

OSTI ID:: 1610725

Alternate ID(s):: OSTI ID: 1546421

Journal Information:: Physical Review Materials, Vol. 3, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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