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In the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behind their manufacturing has attracted much attention in…

Microstructural evolution of NMC secondary particles during the battery operation drives the electrochemical performance and impacts the Li-ion battery lifetime. In this work, we develop an in situ methodology using the FIB/SEM instrument…

Electrode manufacturing is at the core of the lithium ion battery (LIB) fabrication process. The electrode microstructure and the electrochemical performance are determined by the adopted manufacturing parameters. However, in view of the…

Chemical Physics · Physics 2022-06-14 Chaoyue Liu , Teo Lombardo , Jiahui Xu , Alain C. Ngandjong , Alejandro A. Franco

Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…

Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…

Computational Engineering, Finance, and Science · Computer Science 2020-06-26 Masoud Ahmadi

Electrode particle cracking is one of the main phenomena driving battery capacity degradation. Recent phase field fracture studies have investigated particle cracking behaviour. However, only the beginning of life has been considered and…

Chemical Physics · Physics 2022-06-28 W. Ai , B. Wu , E. Martínez-Pañeda

In this study, a multiphysics model fully coupling mass transport, deformation, phase field, and fatigue damage was developed to investigate the cracking and fracturing behaviours of Si particles during the single lithiation-delithiation…

Applied Physics · Physics 2026-01-06 Jie Yang , Wei Tan

Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…

Core-shell electrode particles are a promising morphology control strategy for high-performance lithium-ion batteries. However, experimental observations reveal that these structures remain prone to mechanical failure, with shell fractures…

Computational Engineering, Finance, and Science · Computer Science 2025-11-14 Y. Tu , B. Wu , E. Martínez-Pañeda

The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…

Computational Engineering, Finance, and Science · Computer Science 2015-08-12 R. C. Martins , N. Fachada

Li-ion battery performance is strongly influenced by their cathodes' properties and consequently by the 3D microstructure of the particles the cathodes are comprised of. During calendaring and cycling, cracks develop within cathode…

Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…

Chemical Physics · Physics 2022-07-29 Ludwig J. V. Ahrens-Iwers , Mathijs Janssen , Shern R. Tee , Robert H. Meißner

Extreme mechanical processes such as strong lattice distortion and bond breakage during fracture are ubiquitous in nature and engineering, which often lead to catastrophic failure of structures. However, understanding the nucleation and…

Materials Science · Physics 2024-07-23 Pengjie Shi , Zhiping Xu

Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…

Materials Science · Physics 2026-03-26 Hui-Chia Yu , Bernardo Orvananos , Scott Cronin , Martin Bazant , Scott Barnett , K. Thornton

In this work, we present a computational framework for coupled electro-chemo-(nonlinear) mechanics at the particle scale for solid-state batteries. The framework accounts for interfacial fracture between the active particles and solid…

This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…

Materials Science · Physics 2025-12-01 Boyang Gu , Adrian Diaz , Yang Li , Youping Chen

We present a new theoretical and computational framework for modelling electro-chemo-mechanical fracture. The model combines a phase field description of fracture with a fully coupled characterisation of electrolyte behaviour, surface…

Computational Engineering, Finance, and Science · Computer Science 2023-08-02 T. Hageman , E. Martínez-Pañeda

We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…

Computational Engineering, Finance, and Science · Computer Science 2023-02-22 L. Quinteros , E. García-Macías , E. Martínez-Pañeda

An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…

Computational Engineering, Finance, and Science · Computer Science 2024-04-01 M. Makuch , S. Kovacevic , M. R. Wenman , E. Martínez-Pañeda

Particle breakage due to collisional interactions plays a vital role in the development of several phenomena in science and engineering. The nonlinear collisional breakage equations (NCBEs) are a significant set of equations in this…

Numerical Analysis · Mathematics 2026-04-14 Arushi Arushi , Naresh Kumar
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