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  A chemo-mechanical damage model at large deformation: numerical and experimental studies on polycrystalline energy materials

Bai, Y., Santos, D. A., Rezaei, S., Stein, P., Banerjee, S., & Xu, B.-X. (2021). A chemo-mechanical damage model at large deformation: numerical and experimental studies on polycrystalline energy materials. International Journal of Solids and Structures, 228: 111099. doi:10.1016/j.ijsolstr.2021.111099.

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 Creators:
Bai, Yang1, 2, Author           
Santos, David A.3, Author           
Rezaei, Shahed4, Author           
Stein, Peter2, Author           
Banerjee, Sarbajit3, Author           
Xu, Bai-Xiang3, Author           
Affiliations:
1Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863381              
2Mechanics of Functional Materials Division, Department of Materials Science, TU Darmstadt, Otto-Berndt-Straße 3, 64287 Darmstadt, Germany, ou_persistent22              
3Department of Chemistry, Department of Materials Science and Engineering, Texas A&M University, College Station, TX 77845-3012, USA, ou_persistent22              
4Mechanics of Functional Materials Division, Institute of Materials Science, Technische Universität Darmstadt, Darmstadt 64287, Germany, ou_persistent22              

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Free keywords: Crack propagation; Cracks; Deformation; Degradation; Lithium compounds; Manganese compounds; Nickel compounds; Polycrystalline materials; Textures, Cohesive zone model; Cracks propagation; Grain-boundaries; Larger deformations; Lithium transport; Mechanical; Mechanical damage models; Mechanical degradation; Polycrystalline; Stresses analysis, Grain boundaries
 Abstract: The unique mechanical properties and transport features of grain boundaries (GBs) in polycrystalline materials have been widely investigated. However, studies which focus on the unique chemo-mechanics phenomena resulting from GBs’ are exceedingly sparse. In this work, a thermodynamically consistent framework has been developed to explore the multi-physics coupling between mechanics and species diffusion. Constitutive laws for the bulk and the across-GB interaction laws have been derived for large deformations from the system free energies. A chemo-mechanically coupled cohesive zone model is developed which takes into account mode-dependent fracture properties in the presence of GBs. Polycrystalline LiNixMnyCozO2 (NMC) particles and LixV2O5 nanowires haveüeen selected to demonstrate the impact of GBs on the modeled and observed chemo-mechanics. The model has been implemented in the open-source finite element (FE) package MOOSE. Simulation results indicate that the chemical process and the mechanical degradation go hand-in–hand, where enhanced intergranular chemical inhomogeneities weaken the mechanical strength of the GBs, while damage to the GBs affects or even block transport across the GB. Furthermore, experimentally observed characteristics of chemo-mechanical degradation, e.g., chemical “hot-spots” and surface layer delamination can be accurately predicted by the model. © 2021 Elsevier Ltd

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 Dates: 2021
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1016/j.ijsolstr.2021.111099
BibTex Citekey: Bai2021
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Title: International Journal of Solids and Structures
  Other : Int. J. Solids Struct.
Source Genre: Journal
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Publ. Info: Amsterdam : Pergamon
Pages: - Volume / Issue: 228 Sequence Number: 111099 Start / End Page: - Identifier: ISSN: 0020-7683
CoNE: https://pure.mpg.de/cone/journals/resource/954925407747