Gaussian Process Based Crack Initiation Modeling for Design of Battery Anode Materials

Abstract Silicon-based anode is one of the promising candidates for the next generation lithium ion batteries (LIBs) to achieve high power/energy density. However, the major drawback limiting the practical application of Si anode is that Si experiences significant volume change during its lithiation/de-lithiation cycles, which induces high stress and causes degradation and pulverization of the anode. This study focuses on the crack initiation performances of Si anode during the de-lithiation process. A multi-physics based finite element (FE) model is built to simulate the electrochemical process and crack generation during de-lithiation. On top of that, a Gaussian Processes (GP) based surrogate model is developed to assist the exploration of the crack initiation performances within the anode design space. It is found that, the thickness of the Si coating layer TSi, the yield strength σFc of Si material, the cohesive strength between Si and substrate σFs, and the curvature of the substrate ρ have large impacts on the cracking behavior of Si. This coupled FE simulation-GP surrogate model framework is also applicable to other types of LIB electrodes.

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A Gaussian Process-Based Crack Pattern Modeling Approach for Battery Anode Materials Design

Journal of Electrochemical Energy Conversion and Storage ◽

10.1115/1.4046938 ◽

2020 ◽

Vol 18 (1) ◽

Author(s):

Zhuoyuan Zheng ◽

Bo Chen ◽

Yanwen Xu ◽

Nathan Fritz ◽

Yashraj Gurumukhi ◽

...

Keyword(s):

Gaussian Process ◽

Surrogate Model ◽

Lithium Ion ◽

Building Blocks ◽

Electrochemical Process ◽

Fe Model ◽

Model Framework ◽

Major Drawback ◽

Cracking Behavior ◽

Si Anode

Abstract Silicon-based anodes are one of the promising candidates for the next generation high-power/energy density lithium ion batteries (LIBs). However, a major drawback limiting the practical application of the Si anode is that Si experiences a significant volume change during lithiation/delithiation, which induces high stresses causing degradation and pulverization of the anode. This study focuses on crack initiation within a Si anode during the delithiation process. A multi-physics-based finite element (FE) model is built to simulate the electrochemical process and crack generation during delithiation. On top of that, a Gaussian process (GP)-based surrogate model is developed to assist the exploration of the crack patterns within the anode design space. It is found that the thickness of the Si coating layer, TSi, the yield strength of the Si material, σFc, the cohesive strength between Si and the substrate, σFs, and the curvature of the substrate, ρ, have large impacts on the cracking behavior of Si. This coupled FE simulation-GP surrogate model framework is also applicable to other types of LIB electrodes and provides fundamental insights as building blocks to investigate more complex internal geometries.

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Damage Mechanics Model for Solder/Intermetallics Interface Fracture Process in Solder Joints

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.462-463.1409 ◽

2011 ◽

Vol 462-463 ◽

pp. 1409-1414

Author(s):

N.M. Shaffiar ◽

Z.B. Lai ◽

Mohd Nasir Tamin

Keyword(s):

Crack Initiation ◽

Fracture Process ◽

Damage Mechanics ◽

Solder Ball ◽

Solder Joints ◽

High Stress ◽

Interface Fracture ◽

Dynamic Crack ◽

Fe Model ◽

Ball Shear

The relatively brittle solder/IMC interface fracture process in reflowed solder joints is examined using finite element (FE) method. The interface decohesion is described using a traction-separation quadratic failure criterion along with a mixed-mode displacement formulation for the interface fracture event. Reflowed Sn-4Ag-0.5Cu (SAC405) solder ball on OSP copper pad and orthotropic FR4 substrate under ball shear push test condition at 3000 mm/sec is simulated. Unified inelastic strain constitutive model describes the strain rate-response of the SAC405 solder. Comparable simulated and measured load-displacement values during solder ball shear push test serve as validation of the damage-based FE model. Results indicate a nonlinear damage evolution at each material point of the solder/IMC interface during the ball shear push test. The normal-to-shear traction ratio at the onset of the interface fracture is 1.59 indicating significant induced bending effect due to shear tool clearance. Rapid interface crack propagation is predicted following crack initiation event with the average crack speed up to 24.6 times the applied shear tool speed. The high stress concentration along the edge of the solder/IMC interface facilitates local crack initiation and dictates the shape of the predicted dynamic crack front.

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1000 Wh L−1 lithium-ion batteries enabled by crosslink-shrunk tough carbon encapsulated silicon microparticle anodes

National Science Review ◽

10.1093/nsr/nwab012 ◽

2021 ◽

Author(s):

Fanqi Chen ◽

Junwei Han ◽

Debin Kong ◽

Yifei Yuan ◽

Jing Xiao ◽

...

Keyword(s):

Coulombic Efficiency ◽

High Stress ◽

Plant Cells ◽

Lithium Ion ◽

High Energy ◽

Side Reactions ◽

Cell Level ◽

Carbon Cage ◽

Tap Density ◽

Si Anode

Abstract Microparticulate Si, normally shelled with carbons, features higher tap density and less interfacial side reactions compared to its nanosized counterpart, showing great potential to be applied as high energy lithium-ion battery anodes. However, localized high stress generated during fabrication and particularly, under operating, could induce cracking of carbon shells and release pulverized nanoparticles, significantly deteriorating its electrochemical performance. Here we design a strong yet ductile carbon cage from an easily processing capillary shrinkage of graphene hydrogel followed by precise tailoring of inner voids. Such a structure, analog to the stable structure of plant cells, presents “imperfection-tolerance” to volume variation of irregular Si microparticles, maintaining the electrode integrity over 1000 cycles with Coulombic efficiency over 99.5%. This design enables the use of a dense and thick (3 mAh cm–2) microparticulate Si anode with an ultrahigh volumetric energy density of 1048 Wh L–1 achieved at pouch full-cell level coupled with a LiNi0.8Co0.1Mn0.1O2 cathode.

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Achieving Fully Reversible Conversion in Si Anode for Lithium-Ion Batteries by Design of pomegranate-like Si@C Structure

Electrochimica Acta ◽

10.1016/j.electacta.2021.138736 ◽

2021 ◽

pp. 138736

Author(s):

Chong Han ◽

Huizheng Si ◽

Shangbin Sang ◽

Kaiyu Liu ◽

Hongtao Liu ◽

...

Keyword(s):

Lithium Ion Batteries ◽

Lithium Ion ◽

Si Anode

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Numerical Modeling and Safety Design for Lithium-Ion Vehicle Battery Modules Subject to Crush Loading

Energies ◽

10.3390/en14010118 ◽

2020 ◽

Vol 14 (1) ◽

pp. 118

Author(s):

Feng Zhu ◽

Runzhou Zhou ◽

David J. Sypeck

Keyword(s):

Failure Modes ◽

Computational Study ◽

Short Circuit ◽

Computational Cost ◽

Lithium Ion ◽

Simplified Model ◽

Homogeneous Material ◽

Fe Model ◽

Safety Design ◽

Battery Module

In this work, a computational study was carried out to simulate crushing tests on lithium-ion vehicle battery modules. The tests were performed on commercial battery modules subject to wedge cutting at low speeds. Based on loading and boundary conditions in the tests, finite element (FE) models were developed using explicit FEA code LS-DYNA. The model predictions demonstrated a good agreement in terms of structural failure modes and force–displacement responses at both cell and module levels. The model was extended to study additional loading conditions such as indentation by a cylinder and a rectangular block. The effect of other module components such as the cover and cooling plates was analyzed, and the results have the potential for improving battery module safety design. Based on the detailed FE model, to reduce its computational cost, a simplified model was developed by representing the battery module with a homogeneous material law. Then, all three scenarios were simulated, and the results show that this simplified model can reasonably predict the short circuit initiation of the battery module.

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Deformation Behavior and Fracture Patterns of Laminated PEEK- and PI-Based Composites with Various Carbon-Fiber Reinforcement

Polymers ◽

10.3390/polym13142268 ◽

2021 ◽

Vol 13 (14) ◽

pp. 2268

Author(s):

Pavel V Kosmachev ◽

Vladislav O Alexenko ◽

Svetlana A Bochkareva ◽

Sergey V Panin

Keyword(s):

Carbon Fiber ◽

Flexural Strength ◽

Laminated Composites ◽

Flexural Modulus ◽

Strength Properties ◽

Fe Model ◽

Carbon Fabric ◽

Model Framework ◽

Order Of Magnitude ◽

Stress States

Laminated composites based on polyetheretherketone (PEEK) and polyimide (PI) matrices were fabricated by hot compression. Reinforcing materials (unidirectional carbon-fiber (CF) tapes or carbon fabric) and their layout patterns were varied. Stress–strain diagrams after three-point flexural tests were analyzed, and both lateral faces of the fractured specimens and fractured surfaces (obtained by optical and scanning electron microscopy, respectively) were studied. It was shown that the laminated composites possessed the maximum mechanical properties (flexural elastic modulus and strength) in the case of the unidirectional CF (0°/0°) layout. These composites were also not subjected to catastrophic failure during the tests. The PEEK-based composites showed twice the flexural strength of the PI-based ones (0.4 and 0.2 GPa, respectively), while the flexural modulus was four times higher (60 and 15 GPa, correspondently). The reason was associated with different melt flowability of the used polymer matrices and varied inter- (intra)layer adhesion levels. The effect of adhesion was additionally studied by computer simulation using a developed two-dimensional FE-model. It considered initial defects between the binder and CF, as well as subsequent delamination and failure under loads. Based on the developed FE-model, the influence of defects and delamination on the strength properties of the composites was shown at different stress states, and the corresponding quantitative estimates were reported. Moreover, another model was developed to determine the three-point flexural properties of the composites reinforced with CF and carbon fabric, taking into account different fiber layouts. It was shown within this model framework that the flexural strength of the studied composites could be increased by an order of magnitude by enhancing the adhesion level (considered through the contact area between CF and the binder).

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Graphite@Silicon embedded in Carbon Conformally Coated Tiny SiO2 Nanoparticles Matrix for High-Performance Lithium-Ion Batteries

Inorganic Chemistry Frontiers ◽

10.1039/d1qi00618e ◽

2021 ◽

Author(s):

Huitian Liu ◽

Xu Liu ◽

Zhaolin Liu ◽

Junyan Tao ◽

Xiaoqian Dai ◽

...

Keyword(s):

Lithium Ion Batteries ◽

Large Volume ◽

Volume Expansion ◽

Anode Materials ◽

High Performance ◽

Lithium Ion ◽

Sio2 Nanoparticles ◽

Carbon Composites ◽

Effective Strategy ◽

Si Anode

Engineering of graphite@Si/carbon composites is considered as an effective strategy to surmount the shortcomings of low conductivity and large volume expansion of bare Si anode materials for lithium-ion batteries. Nevertheless,...

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