Cohesive modeling of crack nucleation in a cylindrical electrode under axisymmetric diffusion induced stresses

Bhandakkar, Tanmay K.; Gao, Huajian

doi:10.1016/j.ijsolstr.2011.04.005

Cited by 88 publications

(55 citation statements)

References 33 publications

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“…1, suggesting that tensile hoop stress develops at the surface of the nanopillars during lithiation. This observation runs counter to modeling results based on diffusion-induced stresses which predict compressive hoop stresses at the surface of Si nanostructures during lithiation and the inhibition of crack formation and growth (17)(18)(19).…”

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confidence: 96%

“…Although these nanostructures have shown good behavior, the intricacies of how structural changes occur and the circumstances causing fracture are not well understood. Various theoretical models have been developed to study mechanical fracture of amorphous Si during electrochemical Li insertion by considering Li diffusion-induced stresses (17)(18)(19)(20). These models have revealed that high stresses are possible and have also suggested a critical size below which Si nanostructures will avoid fracture; in one study, experimental evidence of fracture in Si nanowires corroborated theoretical predictions (18).…”

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confidence: 85%

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Fracture of crystalline silicon nanopillars during electrochemical lithium insertion

Lee

McDowell

Berla

et al. 2012

Proc. Natl. Acad. Sci. U.S.A.

385

356

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From surface hardening of steels to doping of semiconductors, atom insertion in solids plays an important role in modifying chemical, physical, and electronic properties of materials for a variety of applications. High densities of atomic insertion in a solid can result in dramatic structural transformations and associated changes in mechanical behavior: This is particularly evident during electrochemical cycling of novel battery electrodes, such as alloying anodes, conversion oxides, and sulfur and oxygen cathodes. Silicon, which undergoes 400% volume expansion when alloying with lithium, is an extreme case and represents an excellent model system for study. Here, we show that fracture locations are highly anisotropic for lithiation of crystalline Si nanopillars and that fracture is strongly correlated with previously discovered anisotropic expansion. Contrary to earlier theoretical models based on diffusion-induced stresses where fracture is predicted to occur in the core of the pillars during lithiation, the observed cracks are present only in the amorphous lithiated shell. We also show that the critical fracture size is between about 240 and 360 nm and that it depends on the electrochemical reaction rate.anisotropy | lithium ion battery | plasticity | silicon anode I n modern high-energy density battery systems, the primary mechanism for energy storage is the insertion of secondary species into solid electrodes, as opposed to the surface reactions that occur in many traditional electrochemical systems (1, 2). In these batteries, understanding how the inserted species interacts with and changes the original material is vital for good performance. For long-term battery cycling with good capacity retention, cyclical insertion and extraction of secondary species during battery charge and discharge must occur with minimal irreversible structural changes that degrade storage capacity in the solid electrode material. Most commercial Li-ion batteries employ positive and negative electrode materials that react through an intercalation mechanism in which Li atoms are inserted and extracted from layered host structures with only small associated strains and structural changes (1, 2). These well-understood intercalation reactions allow for capacity retention over many cycles, but the specific capacity of intercalation materials is limited due to the weight of the atomic framework. Negative electrode materials that react with Li through an alloying mechanism have a much higher specific capacity, but large volume changes during lithium insertion/extraction can cause capacity fade with cycling due to fracture of the electrode materials (3, 4). Therefore, the control of structural and volume changes during Li insertion/extraction in these alloying electrode materials is essential for good performance.Silicon, a Li-alloy negative electrode material, has an especially high theoretical lithium storage capacity of 4;200 mA hg −1 (approximately 10 times that of conventional graphite negative electrodes) (5-7). Capacity fade due ...

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confidence: 85%

Fracture of crystalline silicon nanopillars during electrochemical lithium insertion

Lee

McDowell

Berla

et al. 2012

Proc. Natl. Acad. Sci. U.S.A.

385

356

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“…28,35,36 Propagation of nucleated cracks in thin film silicon electrodes and silicon nanowires during the lithiation-delithiation process has been studied to identify the critical size. 37,38 Deshpande et al has elucidated the impact of surface energy in mitigating fracture inside nanowire silicon electrode structures with high surface area to volume ratio. 39 Large elastic-plastic deformation of silicon has been incorporated in a few computational studies.…”

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Mechanistic Analysis of Mechano-Electrochemical Interaction in Silicon Electrodes with Surface Film

Verma

Mukherjee

2017

J. Electrochem. Soc.

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High-capacity anode materials for lithium-ion batteries, such as silicon, are prone to large volume change during lithiation/delithiation which may cause particle cracking and disintegration, thereby resulting in severe capacity fade and reduction in cycle life. In this work, a stochastic analysis is presented in order to understand the mechano-electrochemical interaction in silicon active particles along with a surface film during cycling. Amorphous silicon particles exhibiting single-phase lithiation incur lower amount of cracking as compared to crystalline silicon particles exhibiting two-phase lithiation for the same degree of volumetric expansion. Rupture of the brittle surface film is observed for both amorphous and crystalline silicon particles and is attributed to the large volumetric expansion of the silicon active particle with lithiation. The mechanical property of the surface film plays an important role in determining the amount of degradation in the particle/film assembly. A strategy to ameliorate particle cracking in silicon active particles is proposed. Lithium ion battery (LIB) technology has become the prevalent energy storage and supply system for portable electronics.1 In recent years, the application of LIBs is extending to large scale applications such as electric vehicles, 2-4 commercial aircrafts 5,6 and grid energy storage. 7,8 The widespread usage of LIBs in high energy and power applications is predicated on robust improvement of energy and power densities afforded by the LIB which is directly correlated with the anode 9,10 and cathode 11,12 active materials utilized. Current commercial batteries use graphite 13 as anode and lithium cobalt oxide/lithium nickel manganese cobalt oxide 14,15 as cathode material. Graphite exhibits a maximum specific capacity of 372 mAh/g graphite while the current cathode materials are limited to a maximum of 200 mAh/g AM . These chemistries have been utilized in electric vehicle batteries, however, the low capacity necessitates use of bulky and expensive battery packs to power the vehicle which form the major impediment to commercialization of electric vehicles.Extensive efforts have been invested in identifying high capacity anode and cathode materials for usage in next generation lithium ion batteries.10 Silicon has been the focus of several researchers as an anode material owing to its high theoretical specific capacity of 4200 mAh/g Si , approximately ten times that of graphite. [16][17][18] This high capacity is a result of large lithium intercalation ability of silicon as compared to graphite; a silicon atom can intercalate a maximum of 4.4 atoms of lithium (Li 4.4 Si) while graphite can accommodate a maximum of 1 lithium atom per graphite molecule (LiC 6 ).17 However, experimental analysis of silicon anode lithium ion battery has revealed much lower capacities (∼75% of the theoretical capacity) during initial cycles 19 as well as rapid capacity degradation with charge-discharge cycling. Capacity fade of the order of 20% is observed within the first...

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“…Aifantis et al 20 adopted Griffith's criteria to estimate the critical crack size in rechargeable electrochemical systems. Gao et al 21,22 developed a cohesive model and suggested a critical characteristic dimension to avoid the fracture during lithiation and delithiation. Zhao et al 23 also developed a fracture criterion to estimate the crack propagation in the electrode particles.…”

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Effect of Misfit Dislocation on Li Diffusion and Stress in a Phase Transforming Spherical Electrode

Chen

Zhou

Zhu

et al. 2015

J. Electrochem. Soc.

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The Li-ion battery electrode materials generally experience significant volume change during lithium diffusion. These volume changes lead to diffusion induced stress. Diffusion induced stress(DIS) will cause fracture and nucleation in the electrode. Many electrode materials undergo formation of two or more phases during lithium insertion. By analyzing the process of lithiation, the DIS in phase transforming electrodes using a core-shell model structural is investigated. The new model considering the misfit dislocation effect is established to analyze the stress distribution in the nanoparticle electrode. We observe that the magnitude of DIS can be affected by the misfit dislocation. In addition, the concentration jumps is also affected by the misfit at phase boundaries that result in stress discontinuities, which in turn can cause cracking. The influence of the mechanical properties of the two phases on stress evolution, stress discontinuity, and misfit dislocation effect are clarified. What's more, the Tresca stress is also expounded in the Li-ion battery. The effect of misfit dislocation and the phase transforming on the Tresca stress is clarified. The trends obtained with the model may be used to help tune electrode materials with appropriate interfacial and the misfit dislocation so as to increase the durability of battery electrodes. Li-ion battery is widely used in portable equipment because of their high energy density, high efficiency of charging and low weight compared to conventional cells.1-3 To achieve a higher energy density in the Li-ion battery, new anode materials are being intensively studied as potential such as silicon. However, many investigations [4][5] found that there exist very large stress and volume change during lithiation. Si 6-9 is one of the most promising anode materials used in Li-ion battery electrode because of a theoretical capacity of 4200 mAhg −1 with the formation of Li 4.4 Si. However, owing to volume change (up to 400%), [10][11][12] there is a large stress which leads to serious electrode irreversible capacity and poor cyclability during lithiation. 13So a large number of literature had been devoted to the modeling of Li-ion battery using volume-averaged methods to analyze the fracture phenomena in the electrode particle.14-16 Recently, we [17][18][19] have analyzed the effects of dislocation and bend of nano-scaled electrodes on the stresses or strain energy and proposed fracture criteria for insertion electrodes.However, It is known that lithium insertion often leads to the formation of lithiation and delithiation phase depending on electrode materials and the state of charge in Li-ion battery. In studying the stress evolution during electrochemical cycling, the current research approach used in the community of Li-ion battery has strongly relied on DIS, which is based on the theory of linear elasticity. Many of these models assume that the electrode particle remains in single phase during lithiation. Aifantis et al. 20 adopted Griffith's criteria to estimate the critic...

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Cohesive modeling of crack nucleation in a cylindrical electrode under axisymmetric diffusion induced stresses

Cited by 88 publications

References 33 publications

Fracture of crystalline silicon nanopillars during electrochemical lithium insertion

Fracture of crystalline silicon nanopillars during electrochemical lithium insertion

Mechanistic Analysis of Mechano-Electrochemical Interaction in Silicon Electrodes with Surface Film

Effect of Misfit Dislocation on Li Diffusion and Stress in a Phase Transforming Spherical Electrode

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