Further to the “Reply to remarks on Discussion of three models used for the investigation of insertion/extraction processes by the potential step chronoamperometry technique [C. Montella, Electrochim. Acta 50 (2005) 3746] by H.-C. Shin, S.-I. Pyun, K.-N. Jung” [Electrochim. Acta 51 (2006) 2775]

Jung, Kyu‐Nam; Pyun, Su‐Il; Shin, Heon‐Cheol

doi:10.1016/j.electacta.2006.05.001

Cited by 51 publications

(84 citation statements)

References 16 publications

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“…As the doping concentration increases to 0.1875 or above, the Si lattice is significantly damaged. S. C. Jung et al computationally determined the Li/Si ratio at which the crystalline-to-amorphous phase transition occurs, based on the comparison of energies between the crystalline and amorphous phases [64]. Figure 2(a) shows the formation energies of the crystalline and amorphous Li x Si structures.…”

Section: Geometry Evolution During Lithiation Processmentioning

confidence: 99%

First-principles approaches to simulate lithiation in silicon electrodes

Zhang¹,

Cui²,

Wang³

2013

Modelling Simul. Mater. Sci. Eng.

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Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting opportunities for the use of Si in energy storage devices. The mechanism of lithium insertion and the interaction between Li and the Si electrode must be understood at the atomic level; this understanding can be achieved by first-principles simulation. Here, first-principles computations of lithiation in silicon electrodes are reviewed. The review focuses on three aspects: the various properties of bulk Li-Si compounds with different Li concentrations, the electronic structure of Si nanowires and Li insertion behavior in Si nanowires, and the dynamic lithiation process at the Li/Si interface. Potential study directions in this research field and difficulties that the field still faces are discussed at the end.

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Section: Geometry Evolution During Lithiation Processmentioning

confidence: 99%

First-principles approaches to simulate lithiation in silicon electrodes

Zhang¹,

Cui²,

Wang³

2013

Modelling Simul. Mater. Sci. Eng.

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“…Recent experiments by in situ transmission electron microscopy have revealed that there is a sharp phase boundary separated the lithiated amorphous Li x Si (x = 3.75) phase from unlithiated crystalline Si phase, and during lithiation, crack initiation on the surface of a sphere. 5,[26][27][28] The two-phase lithiation mechanism is different from a previous understanding of what Li-poor and Lirich phases transform continuously into each other with changing composition. 9,29,30 Conversely, there is a large solubility gap between these two phases, manifesting an abrupt change in Li-ion concentrations across the phase boundary.…”

mentioning

confidence: 96%

Failure Prediction of High-Capacity Electrode Materials in Lithium-Ion Batteries

Wang

et al. 2016

J. Electrochem. Soc.

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The large volume change during lithium-ion insertion/extraction leads to huge stress and even failure of active materials. To well understand such a problem, the two-phase lithiation process of film and hollow core-shell electrodes is simulated by using a non-linear diffusion lithiation model. The dynamic evolution of lithium-ion concentration and diffusion-induced stress are obtained. Based on the dimensional analysis, a phase diagram is determined to demonstrate the relationship between critical failure, structure dimensions and mechanical properties. As a case study, the critical state of charge in Sn films are measured and compared with theoretical results. Because of the large storage capacity and high energy density, lithium-ion batteries (LIBs), one of the most promising secondary cells, [1][2][3] have been widely used in portable electronic devices. Recently, more research interest has focused on their potential applications in electric vehicles.2,4,5 As typical high-capacity electrode materials (e.g., Si, Ge, Sn, and some transition metal oxides) can host a large amount of Li-ions, this makes them promising candidates for demanding applications.6,7 For instance, Si has the highest theoretical specific capacity in the phase of Li 22 Si 5 (up to 4200 mA h g −1 ), which is nearly ten times higher than that of fully-lithiated graphite in LiC 6 (372 mA h g −1 ). 8,9 Other electrode materials such as Ge and Sn also have considerable theoretical specific capacities (1623 mA h g −1 for Li 22 Ge 5 and 700 mA h g −1 for Li 22 Sn 5 ). 4,7,10 However, the large number of Li-ions inserting into high-capacity electrode materials may result in a huge volume change (400% for full lithiation of Si), 6 and a series of shortcomings: fracture or pulverization of active materials, breakage of a conduction path for electrons and lose of electrical contact, and destruction of solid electrolyte interphase formed by the reaction between active materials and electrolyte. They can rapidly fade electrochemical properties of active materials and result persistent decrease of their long-term coulombic efficiency. 11-15To solve these problems, extensive efforts have been made over the last decade. It is shown that nanostructure-based battery electrodes such as nanofilms, nanowires and nanoparticles, can alleviate diffusion-induced stress and improve their cycle life through structural optimization and geometric restriction. [16][17][18][19][20] For example, a facile and scalable in situ chemical vapor deposition technique was developed for one-step fabrication of three-dimensional porous networks anchored with Sn nanoparticles (5-30 nm) and encapsulated with graphene shells of about 1 nm as a superior LIB anode. 21 However, the irreversible capacity loss caused by stress damage during the first cycle is still serious. 6,22,23 Due to complicated lithiation deformation mechanisms, 11,24 the study on the structural change and stress evolution of high-capacity electrode materials during charging and discharging is necessary for the contr...

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“…25 The interaction Li-Li between Li impurities is repulsive, indicating a rather low probability for Li agglomeration. 26 However, Si x Li y alloys can be formed if a high dose of Li is inserted. Lithiation will then rather easily lead to destabilization of the host Si network (i.e., amorphization) and subsequent formation of new Si x Li y alloy phases, accompanied with significant volume expansion.…”

Section: A Buried Amorphous Layermentioning

confidence: 99%

“…Lithiation will then rather easily lead to destabilization of the host Si network (i.e., amorphization) and subsequent formation of new Si x Li y alloy phases, accompanied with significant volume expansion. 25 Crystalline silicon amorphizes at a ratio of 0.3 Li atoms per Si atom, 26 which means for a local Li concentration of 1.5 Â 10 22 at/cm 3 , i.e., far from our implanted maximum of 2.5 Â 10 20 Li/cm 3 . Thus, in the first step of recrystallization, Li atoms must stay in interstitial position and should not play a significant role.…”

Section: A Buried Amorphous Layermentioning

confidence: 99%

Lithium implantation at low temperature in silicon for sharp buried amorphous layer formation and defect engineering

Oliviero

David

Fichtner

et al. 2013

Journal of Applied Physics

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The crystalline-to-amorphous transformation induced by lithium ion implantation at low temperature has been investigated. The resulting damage structure and its thermal evolution have been studied by a combination of Rutherford backscattering spectroscopy channelling (RBS/C) and cross sectional transmission electron microscopy (XTEM). Lithium low-fluence implantation at liquid nitrogen temperature is shown to produce a three layers structure: an amorphous layer surrounded by two highly damaged layers. A thermal treatment at 400 C leads to the formation of a sharp amorphous/crystalline interfacial transition and defect annihilation of the front heavily damaged layer. After 600 C annealing, complete recrystallization takes place and no extended defects are left. Anomalous recrystallization rate is observed with different motion velocities of the a/c interfaces and is ascribed to lithium acting as a surfactant. Moreover, the sharp buried amorphous layer is shown to be an efficient sink for interstitials impeding interstitial supersaturation and {311} defect formation in case of subsequent neon implantation. This study shows that lithium implantation at liquid nitrogen temperature can be suitable to form a sharp buried amorphous layer with a well-defined crystalline front layer, thus having potential applications for defects engineering in the improvement of post-implantation layers quality and for shallow junction formation. V C 2013 American Institute of Physics.

show abstract

Further to the “Reply to remarks on Discussion of three models used for the investigation of insertion/extraction processes by the potential step chronoamperometry technique [C. Montella, Electrochim. Acta 50 (2005) 3746] by H.-C. Shin, S.-I. Pyun, K.-N. Jung” [Electrochim. Acta 51 (2006) 2775]

Cited by 51 publications

References 16 publications

First-principles approaches to simulate lithiation in silicon electrodes

First-principles approaches to simulate lithiation in silicon electrodes

Failure Prediction of High-Capacity Electrode Materials in Lithium-Ion Batteries

Lithium implantation at low temperature in silicon for sharp buried amorphous layer formation and defect engineering

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