A second nearest-neighbor embedded atom method interatomic potential for Li–Si alloys

Cui, Zhiwei; Gao, Feng; Cui, Zhihua; Qu, Jianmin

doi:10.1016/j.jpowsour.2012.01.145

Cited by 177 publications

(123 citation statements)

References 66 publications

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“…A second nearest-neighbour (2NN) embedded MEAM 45,46 force eld is employed for the silicon lithiated anode structure and its interaction with Li + ions and Li À (Table 1) is given by…”

Section: Force Eldsmentioning

confidence: 99%

Dendrite formation in silicon anodes of lithium-ion batteries

Selis

Seminario

2018

RSC Adv.

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Rechargeable lithium-ion batteries require a vigorous improvement if we want to use them massively for high energy applications. Silicon and metal lithium anodes are excellent alternatives because of their large theoretical capacity when compared to graphite used in practically all rechargeable Li-ion batteries.However, several problems need to be addressed satisfactorily before a major fabrication effort can be launched; for instance, the growth of lithium dendrites is one of the most important to take care due to safety issues. In this work we attempt to predict the mechanism of dendrite growth by simulating possible behaviors of charge distributions in the anode of an already cracked solid electrolyte interphase of a nanobattery, which is under the application of an external field representing the charging of the battery; thus, elucidating the conditions for dendrite growth. The extremely slow drift velocity of the Li-ions of $1 mm per hour in a typical commercial Li-ion battery, makes the growth of a dendrite take a few hours; however, once a Li-ion arrives at an active site of the anode, it takes an extremely short time of $1 ps to react. This large difference in time-scales allows us to perform the molecular dynamics simulation of the ions at much larger drift velocities, so we can have valuable results in reasonable computational times. The conditions before the growth are assumed and conditions that do not lead to the growth are ignored. We performed molecular dynamics simulations of a pre-lithiated silicon anode with a Li : Si ratio of 21 : 5, corresponding to a fully charged battery. We simulate the dendrite growth by testing a few charge distributions in a nanosized square representing a crack of the solid electrolyte interphase, which is where the electrolyte solution comes into direct contact with the LiSi alloy anode.Depending on the selected charge distributions for such an anode surface, the dendrites grow during the simulation when an external field is applied. We found that dendrites grow when strong deviations of charge distributions take place on the surface of the crack. Results from this work are important in finding ways to constrain lithium dendrite growth using tailored coatings or pre-coatings covering the LiSi alloy anode.

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“…A second nearest-neighbour (2NN) embedded MEAM 45,46 force eld is employed for the silicon lithiated anode structure and its interaction with Li + ions and Li À (Table 1) is given by…”

Section: Force Eldsmentioning

confidence: 99%

Dendrite formation in silicon anodes of lithium-ion batteries

Selis

Seminario

2018

RSC Adv.

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“…A number of studies have examined plastic deformation in Li x Si [5,12,18,[20][21][22][23][24][25][26][27][28][29][30][31][32][33][34]. Sethuraman et al measured stresses during cycling of Li x Si electrodes, finding plastic flow, which results in dissipation of energy comparable to that of polarization losses [18].…”

Section: Introductionmentioning

confidence: 99%

Variation of stress with charging rate due to strain-rate sensitivity of silicon electrodes of Li-ion batteries

Pharr

Suo

Vlassak

2014

Journal of Power Sources

102

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Silicon is a promising anode material for lithium-ion batteries due to its enormous theoretical energy density. Fracture during electrochemical cycling has limited the practical viability of silicon electrodes, but recent studies indicate that fracture can be prevented by taking advantage of lithiation-induced plasticity. In this paper, we provide experimental insight into the nature of plasticity in amorphous Li x Si thin films. To do so, we vary the rate of lithiation of amorphous silicon thin films and simultaneously measure stresses. An increase in the rate of lithiation results in a corresponding increase in the flow stress. These observations indicate that rate-sensitive plasticity occurs in a-Li x Si electrodes at room temperature and at charging rates typically used in lithium-ion batteries. Using a simple mechanical model, we extract material parameters from our experiments, finding a good fit to a power law relationship between the plastic strain rate and the stress. These observations provide insight into the unusual ability of a-Li x Si to flow plastically, but fracture in a brittle manner. Moreover, the results have direct ramifications concerning the rate-capabilities of silicon electrodes: faster charging rates (i.e., strain rates) result in larger stresses and hence larger driving forces for fracture.

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“…The force-field parameters of Li-Si alloy listed in the Tables 2 and 3 are adopted for the simulation [41,42].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Estimating the thickness of diffusive solid electrolyte interface

Wang

Shen

Huang

et al. 2017

Sci. China Phys. Mech. Astron.

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The solid electrolyte interface (SEI) is a hierarchical structure formed in the transition zone between the electrode and the electrolyte. The properties of lithium-ion (Li-ion) battery, such as cycle life, irreversible capacity loss, self-discharge rate, electrode corrosion and safety are usually ascribed to the quality of the SEI, which are highly dependent on the thickness. Thus, understanding the formation mechanism and the SEI thickness is of prime interest. First, we apply dimensional analysis to obtain an explicit relation between the thickness and the number density in this study. Then the SEI thickness in the initial charge-discharge cycle is analyzed and estimated for the first time using the Cahn-Hilliard phase-field model. In addition, the SEI thickness by molecular dynamics simulation validates the theoretical results. It has been shown that the established model and the simulation in this paper estimate the SEI thickness concisely within order-of-magnitude of nanometers. Our results may help in evaluating the performance of SEI and assist the future design of Li-ion battery. 82.47.Aa, 68.35.Md, 02.70.Ns lithium-ion battery, solid electrolyte interface, diffusion model, thickness estimation PACS number(s):

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A second nearest-neighbor embedded atom method interatomic potential for Li–Si alloys

Cited by 177 publications

References 66 publications

Dendrite formation in silicon anodes of lithium-ion batteries

Dendrite formation in silicon anodes of lithium-ion batteries

Variation of stress with charging rate due to strain-rate sensitivity of silicon electrodes of Li-ion batteries

Estimating the thickness of diffusive solid electrolyte interface

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