4.6 Article

Sodium Ion Batteries Particles: Phase-Field Modeling with Coupling of Cahn-Hilliard Equation and Finite Deformation Elasticity

Journal

JOURNAL OF THE ELECTROCHEMICAL SOCIETY
Volume 165, Issue 10, Pages A1997-A2007

Publisher

ELECTROCHEMICAL SOC INC
DOI: 10.1149/2.0141810jes

Keywords

-

Funding

  1. China Scholarship Council (CSC)

Ask authors/readers for more resources

The cathode material Na-x FePO4 of sodium-ion batteries shows phase changes during intercalation. In this work, a phase-field model for Na-x Fe PO4 is studied for the first time. The Cahn-Hilliard diffusion equation coupled to finite deformation elasticity is derived. Two finite deformation elasticity formulations based on elastic Green strain and logarithmic elastic strain, respectively, are compared. The material parameters for Na-x FePO4 are determined. We implemented the model in COMSOL Multiphysics for a spherically symmetric problem of sodium insertion into or extraction from a cathodic particle made of Na-x FePO4. The model captures the important feature of phase segregation into a sodium-poor phase FePO4 and a sodium-rich phase Na-2/3 FePO4. There is a visible difference for the concentration and stress between the small deformation theory and the finite deformation theories. Furthermore, we compare the two cathode materials Na-x FePO4 and Li-x FePO4 of lithium-ion batteries to each other in terms of phase changes and stresses, and show that although the miscibility gap of Na-x FePO4 is smaller than that of Li-x FePO4, the stresses in the cathode material Na-x FePO4 are higher in the phase segregated state. As a result, the suppression of phase segregation by the elastic strain energy is more easily achieved in Na-x FePO4 compared to Li-x FePO4. (C) 2018 The Electrochemical Society.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Mechanics

A Theoretical Model for the Normal Contact Force of Two Elastoplastic Ellipsoidal Bodies

Verena Becker, Marc Kamlah

Summary: This paper presents a theoretical model for normal contact force of elastoplastic ellipsoidal bodies for use in mechanical discrete element method. The model is an extension of the Thornton model, incorporating elliptical contact areas and focusing on normal contact force description as a continuous function of time.

JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME (2021)

Article Nuclear Science & Technology

A first approach towards DEM analysis of plasticity in pebble beds

M. Moscardini, S. Pupeschi, M. Kamlah

Summary: The research focuses on defining the macroscopic plastic strain of the bed by simulating the plastic deformation of individual pebbles, investigating different theories, and validating numerical results in the development of tritium breeder and neutron multiplier in the solid blanket concept.

FUSION ENGINEERING AND DESIGN (2021)

Article Chemistry, Physical

Microstructure evolution and intermediate phase-induced varying solubility limits and stress reduction behavior in sodium ion batteries particles of NaxFePO4 (0 < x < 1)

Tao Zhang, Marc Kamlah

Summary: A chemo-mechanical phase-field model is developed to capture the complex phase segregation processes in NaxFePO4 (0 < x < 1), along with the structural changes during charging/discharging. The model constructs a multi-well potential for NaxFePO4 for the first time and investigates the microstructure evolution during sodiation and desodiation processes. Results suggest that the formation of an intermediate phase can reduce stress and improve mechanical stability, leading to better battery performance.

JOURNAL OF POWER SOURCES (2021)

Article Engineering, Chemical

Statistical investigation of structural and transport properties of densely-packed assemblies of overlapping spheres using the resistor network method

Oleg Birkholz, Matthias Neumann, Volker Schmidt, Marc Kamlah

Summary: The study investigates the relationships between microstructure characteristics and effective transport properties of granular materials through modeling and simulation of sphere packings. It establishes formulas expressing effective transport properties of the considered sphere packings in terms of the mean contact angle and the standard deviation of the particle radii.

POWDER TECHNOLOGY (2021)

Article Energy & Fuels

Understanding Deviations between Spatially Resolved and Homogenized Cathode Models of Lithium-Ion Batteries

Adrian Schmidt, Elvedin Ramani, Thomas Carraro, Jochen Joos, Andre Weber, Marc Kamlah, Ellen Ivers-Tiffee

Summary: Porous electrode models are crucial for predicting the performance and lifetime of lithium-ion batteries inexpensively, but some simplifications in existing models may lead to limitations in accuracy, especially under high charge and discharge rates. By studying the effects of various microstructural characteristics on the validity of the models, insights are gained to improve the homogenized model and overcome existing limitations of the pseudo-2D approach.

ENERGY TECHNOLOGY (2021)

Article Energy & Fuels

Electrochemical Modeling of Hierarchically Structured Lithium-Ion Battery Electrodes

Oleg Birkholz, Marc Kamlah

Summary: The hierarchically structured half-cell model for lithium-ion battery electrodes with porous secondary particles has been developed and validated through experiments. The study shows that the rate-limiting factor in this model differs from classical half-cell models, being the combination of electronic conductivity and inner morphology of the secondary particles.

ENERGY TECHNOLOGY (2021)

Article Energy & Fuels

Modeling the Influence of Particle Shape on Mechanical Compression and Effective Transport Properties in Granular Lithium-Ion Battery Electrodes

Verena Becker, Oleg Birkholz, Yixiang Gan, Marc Kamlah

Summary: This article investigates the influence of particle shapes on the micromechanical responses during calendering in lithium-ion battery manufacturing, and their impact on the effective transport properties of battery electrodes. The study presents a novel algorithm for generating stress-free particle assemblies and calculates effective conductivities using a resistor network approach. The research provides insights into the interplay between calendering process, electrode microstructure, and effective conductivities of solid and pore phases.

ENERGY TECHNOLOGY (2021)

Article Materials Science, Multidisciplinary

Macroscopic constitutive model for ergodic and non-ergodic lead-free relaxors

Friedemann A. Streich, Alexander Martin, Kyle G. Webber, Marc Kamlah

Summary: A fully electromechanically coupled, three-dimensional phenomenological constitutive model was developed for relaxor ferroelectric materials, which can simulate the macroscopic electromechanical response of lead-free and non-lead-free relaxor materials. The model accounts for unique material properties, and its accuracy is validated through comparison with experimental data.

JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES (2022)

Article Materials Science, Multidisciplinary

Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn-Hilliard-type phase-field simulations

Jay Santoki, Simon Daubner, Daniel Schneider, Marc Kamlah, Britta Nestler

Summary: Transport mechanisms in battery systems are influenced by microstructural properties such as particle size, porosity, and tortuosity. A simulation study using a multiple particle model system and ellipsoid-like particles as an example was conducted. Results suggest that electrode structures impact transportation rates, with smaller particles limited by surface reactions and larger particles tending towards bulk-transport limited theory.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2021)

Editorial Material Energy & Fuels

Simulation of Mechano-Electro-Thermal Processes in Lithium-Ion Batteries

Thomas Wetzel, Wolfgang G. Bessler, Marc Kamlah, Hermann Nirschl

ENERGY TECHNOLOGY (2021)

Article Instruments & Instrumentation

Investigating the importance of strain-coupling in lead-free 2-2 relaxor/ferroelectric composites with digital image correlation

Alexander Martin, Juliana G. Maier, Friedemann Streich, Marc Kamlah, Kyle G. Webber

Summary: The study examined the impact of ceramic-ceramic composite structures on the electromechanical response of lead-free ferroelectrics by manipulating local electrical and mechanical fields, and separating the relative contributions of PSC mechanisms.

SMART MATERIALS AND STRUCTURES (2022)

Article Energy & Fuels

Root cause analysis of solar cell cracks at shingle joints

Nils Klasen, Friedemann Heinz, Angela De Rose, Torsten Roessler, Achim Kraft, Marc Kamlah

Summary: This work reports on the cracking mechanism observed on shingle solar cells in PV modules subjected to thermal cycling. Experimental investigations and structural mechanic simulations show that the cracks are limited to the joint area and occur on the rear side of the solar cells. The cracks are caused by the thermal contraction of the encapsulant.

SOLAR ENERGY MATERIALS AND SOLAR CELLS (2022)

Article Materials Science, Multidisciplinary

External work rate and dissipation during crack growth in a viscoelastic material

M. Ciavarella, T. Zhang, R. M. McMeeking

Summary: This study analyzes crack growth in viscoelastic material and computes the work done and dissipation per unit area of crack growth under applied load. The results suggest that crack growth models based on quantifying the dissipation per unit area are not applicable to components with finite geometry, while models based on a rupture process zone are easier to implement.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2022)

Article Chemistry, Physical

3D microstructure evolution in NaxFePO4 storage particles for sodium-ion batteries

Tao Zhang, Mohsen Sotoudeh, Axel Gross, Robert M. McMeeking, Marc Kamlah

Summary: The cathode material NaxFePO4 of sodium-ion batteries exhibits complex phase segregation thermodynamics and large volume change during (dis)charging. A virtual multiscale modeling chain is established to construct a 3D anisotropic electro-chemo-mechanical phase-field model based on first-principles calculations for NaxFePO4, which considers various factors such as phase changes, electrochemical reactions, anisotropic diffusion, anisotropic misfit strain, and anisotropic elasticity. The study investigates the influence of surface reaction kinetics and crystal anisotropy on the microstructure evolution of NaxFePO4 particles and provides insights into engineering desired phase behavior with better mechanical stability.

JOURNAL OF POWER SOURCES (2023)

No Data Available